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NCID-ZINC04429435

 MMsINC code: MMs02387469
Type: Neutral
Formula: C4H3N5O
SMILES:   O=C1NN=Nc2nc[nH]c12
InChI:   InChI=1/C4H3N5O/c10-4-2-3(6-1-5-2)7-9-8-4/h1H,(H2,5,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.102 g/mol  logS: -0.92911  SlogP: 0.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.91776e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09755  Sterimol/B3: 3.49111
  Sterimol/B4: 4.03667  Sterimol/L: 9.24068 
 
 Surface and Volume Properties
  Accessible surface: 268.331  Positive charged surface: 148.595  Negative charged surface: 119.735  Volume: 103.75
  Hydrophobic surface: 111.364  Hydrophilic surface: 156.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.