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OAKWOOD-ZINC04243965

 MMsINC code: MMs02549204
Type: Neutral
Formula: C9H17N3O
SMILES:   O(CCNCc1nccn1CC)C
InChI:   InChI=1/C9H17N3O/c1-3-12-6-4-11-9(12)8-10-5-7-13-2/h4,6,10H,3,5,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.255 g/mol  logS: 0.07472  SlogP: 1.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101068  Sterimol/B1: 2.43034  Sterimol/B2: 3.28014  Sterimol/B3: 3.85702
  Sterimol/B4: 6.76497  Sterimol/L: 12.9334 
 
 Surface and Volume Properties
  Accessible surface: 431.913  Positive charged surface: 365.268  Negative charged surface: 66.6442  Volume: 197.25
  Hydrophobic surface: 351.784  Hydrophilic surface: 80.129
 
 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


MMs02549205
OAKWOOD-ZINC04243965