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NCID-ZINC04715467

 MMsINC code: MMs02396538
Type: Neutral
Formula: C5H7N5O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N)C
InChI:   InChI=1/C5H7N5O2/c1-2-3(10(11)12)4(6)9-5(7)8-2/h1H3,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.983679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -1.74612  SlogP: -0.14238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495291  Sterimol/B1: 2.32166  Sterimol/B2: 2.86411  Sterimol/B3: 2.86518
  Sterimol/B4: 6.88708  Sterimol/L: 9.8274 
 
 Surface and Volume Properties
  Accessible surface: 334.025  Positive charged surface: 195.314  Negative charged surface: 138.711  Volume: 137.75
  Hydrophobic surface: 85.3477  Hydrophilic surface: 248.6773
 
 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.