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NCID-ZINC01607300

 MMsINC code: MMs02259114
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1[N+]([O-])=C(N)C=CN1
InChI:   InChI=1/C4H5N3O2/c5-3-1-2-6-4(8)7(3)9/h1-2H,5H2,(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.9471  SlogP: -0.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.0821e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09779  Sterimol/B3: 2.44572
  Sterimol/B4: 5.36856  Sterimol/L: 8.29891 
 
 Surface and Volume Properties
  Accessible surface: 267.027  Positive charged surface: 143.199  Negative charged surface: 123.828  Volume: 103
  Hydrophobic surface: 82.3152  Hydrophilic surface: 184.7118
 
 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.