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PUBCHEM-ZINC05384135

 MMsINC code: MMs03253990
Type: Neutral
Formula: C11H19N3O
SMILES:   O=C(NCCCn1ccnc1)CC(C)C
InChI:   InChI=1/C11H19N3O/c1-10(2)8-11(15)13-4-3-6-14-7-5-12-9-14/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -1.49702  SlogP: 1.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051377  Sterimol/B1: 2.10383  Sterimol/B2: 2.95462  Sterimol/B3: 3.53996
  Sterimol/B4: 4.77674  Sterimol/L: 16.2177 
 
 Surface and Volume Properties
  Accessible surface: 472.011  Positive charged surface: 371.687  Negative charged surface: 100.324  Volume: 224.5
  Hydrophobic surface: 355.495  Hydrophilic surface: 116.516
 
 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.