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NCID-ZINC05545153

 MMsINC code: MMs02473597
Type: Neutral
Formula: C10H12N6O2
SMILES:   O=C1N=C(Nc2n(nnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C10H12N6O2/c11-10-12-8-7(9(18)13-10)14-15-16(8)6-2-1-5(3-6)4-17/h1-2,5-6,17H,3-4H2,(H3,11,12,13,18)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.246 g/mol  logS: -0.86352  SlogP: -0.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075721  Sterimol/B1: 2.41  Sterimol/B2: 3.20002  Sterimol/B3: 4.89259
  Sterimol/B4: 5.24646  Sterimol/L: 14.3811 
 
 Surface and Volume Properties
  Accessible surface: 445.319  Positive charged surface: 282.184  Negative charged surface: 163.134  Volume: 215.25
  Hydrophobic surface: 165.479  Hydrophilic surface: 279.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.