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ENAMINE-ZINC06187882

 MMsINC code: MMs01659490
Type: Neutral
Formula: C19H17N5O
SMILES:   O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H17N5O/c1-12-7-9-14(10-8-12)18(25)22-17-11-13(2)23-24(17)19-20-15-5-3-4-6-16(15)21-19/h3-11H,1-2H3,(H,20,21)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -5.62879  SlogP: 3.61774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539397  Sterimol/B1: 2.51214  Sterimol/B2: 2.51752  Sterimol/B3: 4.92806
  Sterimol/B4: 9.11872  Sterimol/L: 15.9202 
 
 Surface and Volume Properties
  Accessible surface: 595.438  Positive charged surface: 334.998  Negative charged surface: 260.44  Volume: 321.25
  Hydrophobic surface: 518.513  Hydrophilic surface: 76.925
 
 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.