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MAYBRIDGE-ZINC00172823

 MMsINC code: MMs02146855
Type: Neutral
Formula: C7H13N3O
SMILES:   O1CCN(CC1)C=1NCCN=1
InChI:   InChI=1/C7H13N3O/c1-2-9-7(8-1)10-3-5-11-6-4-10/h1-6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.201 g/mol  logS: -0.03343  SlogP: -0.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104019  Sterimol/B1: 2.76594  Sterimol/B2: 2.96843  Sterimol/B3: 3.22418
  Sterimol/B4: 4.23879  Sterimol/L: 10.117 
 
 Surface and Volume Properties
  Accessible surface: 346.383  Positive charged surface: 317.834  Negative charged surface: 28.5496  Volume: 154.625
  Hydrophobic surface: 263.362  Hydrophilic surface: 83.021
 
 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.