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NCID-ZINC01574113

 MMsINC code: MMs02233369
Type: Neutral
Formula: C4H4N4O2
SMILES:   O=[N+]([O-])c1nc(ncc1)N
InChI:   InChI=1/C4H4N4O2/c5-4-6-2-1-3(7-4)8(9)10/h1-2H,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.11958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.102 g/mol  logS: -1.71185  SlogP: -0.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77472e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 3.31791
  Sterimol/B4: 5.25063  Sterimol/L: 9.77495 
 
 Surface and Volume Properties
  Accessible surface: 286.049  Positive charged surface: 155.446  Negative charged surface: 130.603  Volume: 111.375
  Hydrophobic surface: 82.0268  Hydrophilic surface: 204.0222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.