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NCID-ZINC01569825

 MMsINC code: MMs02230363
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1NC(=O)NC(NC)=C1
InChI:   InChI=1/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-34.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.53475  SlogP: -1.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214566  Sterimol/B1: 2.37424  Sterimol/B2: 2.37576  Sterimol/B3: 4.06517
  Sterimol/B4: 4.06887  Sterimol/L: 9.83119 
 
 Surface and Volume Properties
  Accessible surface: 303.492  Positive charged surface: 205.328  Negative charged surface: 98.1649  Volume: 122.125
  Hydrophobic surface: 119.328  Hydrophilic surface: 184.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.