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ENAMINE-ZINC06841071

 MMsINC code: MMs01702734
Type: Neutral
Formula: C14H15N5O2
SMILES:   O=C1N(Cc2nnnn2CCCC)C(=O)c2c1cccc2
InChI:   InChI=1/C14H15N5O2/c1-2-3-8-19-12(15-16-17-19)9-18-13(20)10-6-4-5-7-11(10)14(18)21/h4-7H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.307 g/mol  logS: -2.42324  SlogP: 1.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685059  Sterimol/B1: 2.62955  Sterimol/B2: 3.0259  Sterimol/B3: 4.58124
  Sterimol/B4: 6.56483  Sterimol/L: 15.4488 
 
 Surface and Volume Properties
  Accessible surface: 498.843  Positive charged surface: 279.521  Negative charged surface: 185.506  Volume: 262.875
  Hydrophobic surface: 363.379  Hydrophilic surface: 135.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.