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PUBCHEM-ZINC06524883

 MMsINC code: MMs03782932
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=C1N=C(N)C=CN1C1CC(C=C1)CO
InChI:   InChI=1/C10H13N3O2/c11-9-3-4-13(10(15)12-9)8-2-1-7(5-8)6-14/h1-4,7-8,14H,5-6H2,(H2,11,12,15)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=23.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -0.91819  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239329  Sterimol/B1: 3.16776  Sterimol/B2: 4.11246  Sterimol/B3: 4.34945
  Sterimol/B4: 4.6185  Sterimol/L: 11.1421 
 
 Surface and Volume Properties
  Accessible surface: 394.377  Positive charged surface: 269.297  Negative charged surface: 125.08  Volume: 191.875
  Hydrophobic surface: 187.859  Hydrophilic surface: 206.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.