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VITASM-ZINC04827201

 MMsINC code: MMs03966806
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NC(=O)NC=C1N(CCO)C
InChI:   InChI=1/C7H11N3O3/c1-10(2-3-11)5-4-8-7(13)9-6(5)12/h4,11H,2-3H2,1H3,(H2,8,9,12,13)

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Potential Energy
Epot(MMFF94)=30.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.17395  SlogP: -1.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291541  Sterimol/B1: 2.38717  Sterimol/B2: 2.52343  Sterimol/B3: 4.85897
  Sterimol/B4: 5.8069  Sterimol/L: 10.7744 
 
 Surface and Volume Properties
  Accessible surface: 362.067  Positive charged surface: 274.354  Negative charged surface: 87.7129  Volume: 165.125
  Hydrophobic surface: 164.404  Hydrophilic surface: 197.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.