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CHEMBLOCK-ZINC04537304

 MMsINC code: MMs00555731
Type: Neutral
Formula: C19H13N7O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/Nc1nc2[nH]c3c(c2nn1)cccc3)CC(O)=O
InChI:   InChI=1/C19H13N7O3/c27-14(28)9-26-13-8-4-2-6-11(13)16(18(26)29)23-25-19-21-17-15(22-24-19)10-5-1-3-7-12(10)20-17/h1-8H,9H2,(H,27,28)(H2,20,21,24,25)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.359 g/mol  logS: -5.91379  SlogP: 1.7535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127023  Sterimol/B1: 2.41775  Sterimol/B2: 3.20931  Sterimol/B3: 3.72746
  Sterimol/B4: 6.89943  Sterimol/L: 19.8785 
 
 Surface and Volume Properties
  Accessible surface: 622.056  Positive charged surface: 326.879  Negative charged surface: 288.724  Volume: 332.5
  Hydrophobic surface: 355.767  Hydrophilic surface: 266.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00555732
CHEMBLOCK-ZINC04537304