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ENAMINE-ZINC06507717

 MMsINC code: MMs01664554
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(NCCCn2nc(cc2C)C)cc1
InChI:   InChI=1/C15H17N5O2/c1-11-8-12(2)19(18-11)7-3-6-17-15-5-4-14(20(21)22)9-13(15)10-16/h4-5,8-9,17H,3,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.27544  SlogP: 3.04842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658707  Sterimol/B1: 2.11617  Sterimol/B2: 3.78063  Sterimol/B3: 5.21033
  Sterimol/B4: 5.34313  Sterimol/L: 18.0988 
 
 Surface and Volume Properties
  Accessible surface: 566.629  Positive charged surface: 311.864  Negative charged surface: 254.765  Volume: 285.625
  Hydrophobic surface: 381.252  Hydrophilic surface: 185.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.