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NCID-ZINC01870424

 MMsINC code: MMs02376134
Type: Neutral
Formula: C5H4N4O
SMILES:   Oc1[nH]c2nccnc2n1
InChI:   InChI=1/C5H4N4O/c10-5-8-3-4(9-5)7-2-1-6-3/h1-2H,(H2,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -2.00221  SlogP: 0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781371  Sterimol/B1: 2.097  Sterimol/B2: 2.32729  Sterimol/B3: 2.48477
  Sterimol/B4: 3.9727  Sterimol/L: 9.95956 
 
 Surface and Volume Properties
  Accessible surface: 287.183  Positive charged surface: 210.408  Negative charged surface: 76.7754  Volume: 111.875
  Hydrophobic surface: 115.338  Hydrophilic surface: 171.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.