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PUBCHEM-ZINC04533537

 MMsINC code: MMs03130731
Type: Neutral
Formula: C16H16N4O
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(N)Cc1[nH]cnc1
InChI:   InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -3.74272  SlogP: 2.07137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271107  Sterimol/B1: 2.6347  Sterimol/B2: 3.36844  Sterimol/B3: 3.99276
  Sterimol/B4: 4.50232  Sterimol/L: 17.7701 
 
 Surface and Volume Properties
  Accessible surface: 529.842  Positive charged surface: 352.275  Negative charged surface: 166.085  Volume: 272.125
  Hydrophobic surface: 401.99  Hydrophilic surface: 127.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03130732
PUBCHEM-ZINC04533537