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PUBCHEM-ZINC05522816

 MMsINC code: MMs03296571
Type: Neutral
Formula: C18H14N6O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2[nH]nnn2)C(=O)c2c1cccc2
InChI:   InChI=1/C18H14N6O3/c25-15(19-18-20-22-23-21-18)14(10-11-6-2-1-3-7-11)24-16(26)12-8-4-5-9-13(12)17(24)27/h1-9,14H,10H2,(H2,19,20,21,22,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.349 g/mol  logS: -4.31285  SlogP: 1.04567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115996  Sterimol/B1: 2.68719  Sterimol/B2: 3.43011  Sterimol/B3: 4.27367
  Sterimol/B4: 9.55808  Sterimol/L: 14.9607 
 
 Surface and Volume Properties
  Accessible surface: 568.189  Positive charged surface: 264.766  Negative charged surface: 268.93  Volume: 316.75
  Hydrophobic surface: 384.3  Hydrophilic surface: 183.889
 
 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


MMs03296572
PUBCHEM-ZINC05522816