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NCID-ZINC03589477

 MMsINC code: MMs02380606
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+/m1/s1

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Potential Energy
Epot(MMFF94)=11.4701 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: 0.0696072  Sterimol/B1: 2.55359  Sterimol/B2: 3.3012  Sterimol/B3: 3.95155
  Sterimol/B4: 6.7056  Sterimol/L: 14.1744 
 
 Surface and Volume Properties
  Accessible surface: 458.771  Positive charged surface: 309.564  Negative charged surface: 149.208  Volume: 225.375
  Hydrophobic surface: 208.35  Hydrophilic surface: 250.421
 
 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.