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NCID-ZINC01630252

 MMsINC code: MMs02275517
Type: Neutral
Formula: C12H14N4O2
SMILES:   O=C1NC(=Nc2n(ccc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C12H14N4O2/c13-12-14-10-9(11(18)15-12)3-4-16(10)8-2-1-7(5-8)6-17/h1-4,7-8,17H,5-6H2,(H3,13,14,15,18)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=20.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.27 g/mol  logS: -1.19752  SlogP: 0.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275332  Sterimol/B1: 2.40679  Sterimol/B2: 3.98728  Sterimol/B3: 4.28484
  Sterimol/B4: 7.02692  Sterimol/L: 10.6953 
 
 Surface and Volume Properties
  Accessible surface: 434.298  Positive charged surface: 295.371  Negative charged surface: 138.927  Volume: 225.5
  Hydrophobic surface: 202.396  Hydrophilic surface: 231.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.