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NCID-ZINC01562331

 MMsINC code: MMs02224315
Type: Neutral
Formula: C8H11N5O
SMILES:   O=C1NC(=Nc2n(ncc12)C)N(C)C
InChI:   InChI=1/C8H11N5O/c1-12(2)8-10-6-5(7(14)11-8)4-9-13(6)3/h4H,1-3H3,(H,10,11,14)

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Potential Energy
Epot(MMFF94)=7.03614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -0.56799  SlogP: 0.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286692  Sterimol/B1: 2.05184  Sterimol/B2: 2.37566  Sterimol/B3: 2.51311
  Sterimol/B4: 7.08183  Sterimol/L: 11.1422 
 
 Surface and Volume Properties
  Accessible surface: 387.445  Positive charged surface: 314.048  Negative charged surface: 73.3969  Volume: 180.375
  Hydrophobic surface: 290.954  Hydrophilic surface: 96.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.