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NCID-ZINC04558794

 MMsINC code: MMs02391339
Type: Neutral
Formula: C4H5N5O
SMILES:   O=Nc1c(ncnc1N)N
InChI:   InChI=1/C4H5N5O/c5-3-2(9-10)4(6)8-1-7-3/h1H,(H4,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.118 g/mol  logS: -0.80896  SlogP: 0.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275451  Sterimol/B1: 2.097  Sterimol/B2: 2.16272  Sterimol/B3: 2.55599
  Sterimol/B4: 6.23651  Sterimol/L: 9.13108 
 
 Surface and Volume Properties
  Accessible surface: 287.751  Positive charged surface: 187.251  Negative charged surface: 100.5  Volume: 112.375
  Hydrophobic surface: 74.6719  Hydrophilic surface: 213.0791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.