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ENAMINE-ZINC04206916

 MMsINC code: MMs01534561
Type: Neutral
Formula: C9H17N3O
SMILES:   O=C(NC1CC1)CN1CCNCC1
InChI:   InChI=1/C9H17N3O/c13-9(11-8-1-2-8)7-12-5-3-10-4-6-12/h8,10H,1-7H2,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.255 g/mol  logS: -0.12916  SlogP: -0.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581102  Sterimol/B1: 2.42243  Sterimol/B2: 3.39755  Sterimol/B3: 3.65513
  Sterimol/B4: 4.2947  Sterimol/L: 13.0876 
 
 Surface and Volume Properties
  Accessible surface: 418.4  Positive charged surface: 346.931  Negative charged surface: 71.4691  Volume: 194.125
  Hydrophobic surface: 298.775  Hydrophilic surface: 119.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01534562
ENAMINE-ZINC04206916