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ASINEX-ZINC04240492

 MMsINC code: MMs00321193
Type: Neutral
Formula: C7H15N3O
SMILES:   O=C(N1CCN(CC1)C)CN
InChI:   InChI=1/C7H15N3O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: 0.60479  SlogP: -1.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100174  Sterimol/B1: 2.56909  Sterimol/B2: 3.18505  Sterimol/B3: 3.71355
  Sterimol/B4: 4.40436  Sterimol/L: 11.8017 
 
 Surface and Volume Properties
  Accessible surface: 359.181  Positive charged surface: 317.426  Negative charged surface: 41.7543  Volume: 161
  Hydrophobic surface: 255.12  Hydrophilic surface: 104.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00321194
ASINEX-ZINC04240492