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APOLLO-ZINC04086616

 MMsINC code: MMs00056739
Type: Neutral
Formula: C4H4N4O3
SMILES:   O=C1NC(=O)NC(N)=C1N=O
InChI:   InChI=1/C4H4N4O3/c5-2-1(8-11)3(9)7-4(10)6-2/h(H4,5,6,7,9,10)

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Potential Energy
Epot(MMFF94)=5.70668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.101 g/mol  logS: -0.95214  SlogP: -1.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000409536  Sterimol/B1: 2.097  Sterimol/B2: 2.10157  Sterimol/B3: 3.91328
  Sterimol/B4: 4.87252  Sterimol/L: 8.29911 
 
 Surface and Volume Properties
  Accessible surface: 283.861  Positive charged surface: 150.762  Negative charged surface: 133.1  Volume: 113
  Hydrophobic surface: 55.2843  Hydrophilic surface: 228.5767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.