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PUBCHEM-ZINC02872591

 MMsINC code: MMs02949381
Type: Neutral
Formula: C11H17N3O
SMILES:   O=C(NCCCn1ccnc1)C1CCC1
InChI:   InChI=1/C11H17N3O/c15-11(10-3-1-4-10)13-5-2-7-14-8-6-12-9-14/h6,8-10H,1-5,7H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -1.08153  SlogP: 1.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627756  Sterimol/B1: 2.4826  Sterimol/B2: 3.05592  Sterimol/B3: 3.55417
  Sterimol/B4: 4.2018  Sterimol/L: 15.3236 
 
 Surface and Volume Properties
  Accessible surface: 459.296  Positive charged surface: 230.458  Negative charged surface: 61.5556  Volume: 214.625
  Hydrophobic surface: 382.166  Hydrophilic surface: 77.13
 
 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.