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PUBCHEM-ZINC06651554

 MMsINC code: MMs03834461
Type: Neutral
Formula: C16H16N4O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)NCCc1[nH]cnc1
InChI:   InChI=1/C16H16N4O/c21-16(18-9-8-13-10-17-11-19-13)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,10-11H,8-9H2,(H,17,19)(H2,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -3.89258  SlogP: 2.92707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236557  Sterimol/B1: 3.15466  Sterimol/B2: 3.34424  Sterimol/B3: 3.40626
  Sterimol/B4: 6.52109  Sterimol/L: 17.6989 
 
 Surface and Volume Properties
  Accessible surface: 536.542  Positive charged surface: 363.674  Negative charged surface: 162.511  Volume: 272.125
  Hydrophobic surface: 432.334  Hydrophilic surface: 104.208
 
 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


MMs03834462
PUBCHEM-ZINC06651554