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NCID-ZINC04896537

 MMsINC code: MMs02413612
Type: Neutral
Formula: C13H23N3O2
SMILES:   O=C(N(N=O)C1CCCCC1)NC1CCCCC1
InChI:   InChI=1/C13H23N3O2/c17-13(14-11-7-3-1-4-8-11)16(15-18)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.346 g/mol  logS: -2.97996  SlogP: 3.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645361  Sterimol/B1: 3.50667  Sterimol/B2: 3.50939  Sterimol/B3: 3.89012
  Sterimol/B4: 4.19623  Sterimol/L: 15.4869 
 
 Surface and Volume Properties
  Accessible surface: 491.994  Positive charged surface: 354.908  Negative charged surface: 137.086  Volume: 255
  Hydrophobic surface: 454.875  Hydrophilic surface: 37.119
 
 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: no related molecules available.