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PUBCHEM-ZINC00331862

 MMsINC code: MMs02656830
Type: Neutral
Formula: C5H7N3O
SMILES:   O(C)c1cncnc1N
InChI:   InChI=1/C5H7N3O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.37026  SlogP: 0.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262053  Sterimol/B1: 2.37289  Sterimol/B2: 2.37623  Sterimol/B3: 3.93541
  Sterimol/B4: 3.95165  Sterimol/L: 9.35255 
 
 Surface and Volume Properties
  Accessible surface: 293.223  Positive charged surface: 247.075  Negative charged surface: 46.1483  Volume: 117.375
  Hydrophobic surface: 148.618  Hydrophilic surface: 144.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.