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PUBCHEM-ZINC02047485

 MMsINC code: MMs02865408
Type: Neutral
Formula: C19H18N4O
SMILES:   O=C(Nc1ccc(cc1)CN)c1cc2c(cc(cc2)C(N)=N)cc1
InChI:   InChI=1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -5.35055  SlogP: 3.10127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101601  Sterimol/B1: 2.097  Sterimol/B2: 3.08981  Sterimol/B3: 3.62602
  Sterimol/B4: 5.29715  Sterimol/L: 20.525 
 
 Surface and Volume Properties
  Accessible surface: 578.154  Positive charged surface: 347.892  Negative charged surface: 220.278  Volume: 311.75
  Hydrophobic surface: 353.44  Hydrophilic surface: 224.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02865409
PUBCHEM-ZINC02047485