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ENAMINE-ZINC05070920

 MMsINC code: MMs01582570
Type: Neutral
Formula: C17H15N5O
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/Nc1[nH]c2c(n1)cccc2)CC
InChI:   InChI=1/C17H15N5O/c1-2-22-14-10-6-3-7-11(14)15(16(22)23)20-21-17-18-12-8-4-5-9-13(12)19-17/h3-10H,2H2,1H3,(H2,18,19,21)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.341 g/mol  logS: -4.8993  SlogP: 2.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127206  Sterimol/B1: 2.06969  Sterimol/B2: 2.25167  Sterimol/B3: 3.45517
  Sterimol/B4: 8.22187  Sterimol/L: 16.4153 
 
 Surface and Volume Properties
  Accessible surface: 557.761  Positive charged surface: 337.722  Negative charged surface: 220.039  Volume: 289.625
  Hydrophobic surface: 412.796  Hydrophilic surface: 144.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.