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CHEMBLOCK-ZINC00051243

 MMsINC code: MMs00489146
Type: Neutral
Formula: C15H16N6O3
SMILES:   O=C1N(CCCC(NC(=O)C)c2[nH]nnn2)C(=O)c2c1cccc2
InChI:   InChI=1/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H,16,22)(H,17,18,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.332 g/mol  logS: -2.0685  SlogP: 0.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635387  Sterimol/B1: 2.14103  Sterimol/B2: 3.32039  Sterimol/B3: 4.27459
  Sterimol/B4: 7.62913  Sterimol/L: 16.7792 
 
 Surface and Volume Properties
  Accessible surface: 566.074  Positive charged surface: 292.887  Negative charged surface: 238.891  Volume: 292.75
  Hydrophobic surface: 372.43  Hydrophilic surface: 193.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.