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CHEMBLOCK-ZINC04537304

 MMsINC code: MMs00555732
Type: Ionized
Formula: C19H12N7O3-
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)/p-1/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.351 g/mol  logS: -6.17424  SlogP: 0.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238519  Sterimol/B1: 2.097  Sterimol/B2: 3.82845  Sterimol/B3: 4.29583
  Sterimol/B4: 6.21722  Sterimol/L: 19.5608 
 
 Surface and Volume Properties
  Accessible surface: 611.999  Positive charged surface: 307.484  Negative charged surface: 299.551  Volume: 332.875
  Hydrophobic surface: 353.37  Hydrophilic surface: 258.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs00555731
CHEMBLOCK-ZINC04537304