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NCID-ZINC01610013

 MMsINC code: MMs02260935
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=C1N=C(N)C=CN1C1C=C(CC1)CO
InChI:   InChI=1/C10H13N3O2/c11-9-3-4-13(10(15)12-9)8-2-1-7(5-8)6-14/h3-5,8,14H,1-2,6H2,(H2,11,12,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=13.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.05322  SlogP: 0.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115672  Sterimol/B1: 2.58857  Sterimol/B2: 3.91709  Sterimol/B3: 4.03556
  Sterimol/B4: 4.4432  Sterimol/L: 12.738 
 
 Surface and Volume Properties
  Accessible surface: 404.648  Positive charged surface: 286.197  Negative charged surface: 118.45  Volume: 194.75
  Hydrophobic surface: 216.425  Hydrophilic surface: 188.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.