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PUBCHEM-ZINC05988615

 MMsINC code: MMs03479510
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1N(C)C(=O)NC(N)=C1N=O
InChI:   InChI=1/C5H6N4O3/c1-9-4(10)2(8-12)3(6)7-5(9)11/h6H2,1H3,(H,7,11)

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Potential Energy
Epot(MMFF94)=13.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -0.84615  SlogP: -0.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198792  Sterimol/B1: 2.10848  Sterimol/B2: 2.51268  Sterimol/B3: 4.02201
  Sterimol/B4: 4.87619  Sterimol/L: 9.48159 
 
 Surface and Volume Properties
  Accessible surface: 314.391  Positive charged surface: 195.524  Negative charged surface: 118.866  Volume: 132.125
  Hydrophobic surface: 130.692  Hydrophilic surface: 183.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.