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KEYORGANICS-ZINC01396631

 MMsINC code: MMs02103520
Type: Neutral
Formula: C15H17N7
SMILES:   n1n(c(cc1C)C)-c1nnc(nn1)NCCc1ccccc1
InChI:   InChI=1/C15H17N7/c1-11-10-12(2)22(21-11)15-19-17-14(18-20-15)16-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=95.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.35 g/mol  logS: -3.41228  SlogP: 1.72371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323598  Sterimol/B1: 3.39567  Sterimol/B2: 3.61722  Sterimol/B3: 3.6181
  Sterimol/B4: 5.38358  Sterimol/L: 18.7436 
 
 Surface and Volume Properties
  Accessible surface: 572.558  Positive charged surface: 338.18  Negative charged surface: 234.378  Volume: 287.5
  Hydrophobic surface: 439.348  Hydrophilic surface: 133.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.