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PUBCHEM-ZINC03895006

 MMsINC code: MMs03083631
Type: Neutral
Formula: C8H13N3O
SMILES:   OCCNc1ccc(N)cc1N
InChI:   InChI=1/C8H13N3O/c9-6-1-2-8(7(10)5-6)11-3-4-12/h1-2,5,11-12H,3-4,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.212 g/mol  logS: -0.42056  SlogP: 0.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253029  Sterimol/B1: 2.49098  Sterimol/B2: 2.58394  Sterimol/B3: 2.73609
  Sterimol/B4: 5.95485  Sterimol/L: 12.3299 
 
 Surface and Volume Properties
  Accessible surface: 375.377  Positive charged surface: 282.885  Negative charged surface: 92.4921  Volume: 166.625
  Hydrophobic surface: 196.928  Hydrophilic surface: 178.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.