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IBS-ZINC02450819

 MMsINC code: MMs01868416
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C(n1ccnc1)N(C)C
InChI:   InChI=1/C6H9N3O/c1-8(2)6(10)9-4-3-7-5-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -0.00565  SlogP: 0.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394136  Sterimol/B1: 2.22609  Sterimol/B2: 2.51402  Sterimol/B3: 3.51032
  Sterimol/B4: 3.90624  Sterimol/L: 9.72107 
 
 Surface and Volume Properties
  Accessible surface: 311.06  Positive charged surface: 253.825  Negative charged surface: 57.2349  Volume: 134.75
  Hydrophobic surface: 240.399  Hydrophilic surface: 70.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.