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NCID-ZINC04715458

 MMsINC code: MMs02396519
Type: Neutral
Formula: C4H4N4O3
SMILES:   O=C1NC(=NC=C1[N+](=O)[O-])N
InChI:   InChI=1/C4H4N4O3/c5-4-6-1-2(8(10)11)3(9)7-4/h1H,(H3,5,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.16439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.101 g/mol  logS: -1.44007  SlogP: -1.451  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.55996e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09799  Sterimol/B3: 2.4059
  Sterimol/B4: 5.21948  Sterimol/L: 9.94728 
 
 Surface and Volume Properties
  Accessible surface: 291.125  Positive charged surface: 162.39  Negative charged surface: 128.735  Volume: 115.625
  Hydrophobic surface: 40.8572  Hydrophilic surface: 250.2678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.