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KEYORGANICS-ZINC01391541

 MMsINC code: MMs02100026
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C9H11N3O/c13-8-2-6-12(7-3-8)9-10-4-1-5-11-9/h1,4-5H,2-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.06092  SlogP: 0.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637921  Sterimol/B1: 2.88695  Sterimol/B2: 3.07872  Sterimol/B3: 3.58331
  Sterimol/B4: 3.6117  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 370.391  Positive charged surface: 282.141  Negative charged surface: 88.2499  Volume: 170
  Hydrophobic surface: 292.909  Hydrophilic surface: 77.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.