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AURORAFEINCHEMIE-ZINC03944779

 MMsINC code: MMs00457964
Type: Neutral
Formula: C4H4N4O3
SMILES:   O=C(N)c1nc[nH]c1[N+](=O)[O-]
InChI:   InChI=1/C4H4N4O3/c5-3(9)2-4(8(10)11)7-1-6-2/h1H,(H2,5,9)(H,6,7)

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Potential Energy
Epot(MMFF94)=27.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.101 g/mol  logS: -1.49563  SlogP: -0.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4405e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.44819
  Sterimol/B4: 6.20234  Sterimol/L: 9.04547 
 
 Surface and Volume Properties
  Accessible surface: 294.454  Positive charged surface: 166.077  Negative charged surface: 128.377  Volume: 116
  Hydrophobic surface: 83.5958  Hydrophilic surface: 210.8582
 
 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.