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NCID-ZINC01766804

 MMsINC code: MMs02369986
Type: Neutral
Formula: C14H21N7O
SMILES:   ON1C(CC(NNc2ncnc3[nH]cnc23)=CC1(C)C)(C)C
InChI:   InChI=1/C14H21N7O/c1-13(2)5-9(6-14(3,4)21(13)22)19-20-12-10-11(16-7-15-10)17-8-18-12/h5,7-8,19,22H,6H2,1-4H3,(H2,15,16,17,18,20)

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Potential Energy
Epot(MMFF94)=99.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.37 g/mol  logS: -2.57668  SlogP: 1.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085069  Sterimol/B1: 3.02297  Sterimol/B2: 3.65209  Sterimol/B3: 3.87198
  Sterimol/B4: 6.4458  Sterimol/L: 15.0852 
 
 Surface and Volume Properties
  Accessible surface: 534.735  Positive charged surface: 401.973  Negative charged surface: 132.762  Volume: 288.25
  Hydrophobic surface: 294.651  Hydrophilic surface: 240.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.