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IFLAB-ZINC00126854

 MMsINC code: MMs01974530
Type: Neutral
Formula: C10H11N3O
SMILES:   o1cccc1CNc1ncnc(c1)C
InChI:   InChI=1/C10H11N3O/c1-8-5-10(13-7-12-8)11-6-9-3-2-4-14-9/h2-5,7H,6H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=14.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -2.22832  SlogP: 2.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528746  Sterimol/B1: 2.2899  Sterimol/B2: 3.03146  Sterimol/B3: 3.47857
  Sterimol/B4: 5.96718  Sterimol/L: 13.5037 
 
 Surface and Volume Properties
  Accessible surface: 408.508  Positive charged surface: 254.981  Negative charged surface: 153.527  Volume: 186.625
  Hydrophobic surface: 299.28  Hydrophilic surface: 109.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.