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ASINEX-ZINC01357713

 MMsINC code: MMs00244912
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NC1CC1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C13H18N4O/c18-12(16-11-4-5-11)10-3-1-8-17(9-10)13-14-6-2-7-15-13/h2,6-7,10-11H,1,3-5,8-9H2,(H,16,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -1.8507  SlogP: 0.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552825  Sterimol/B1: 2.50544  Sterimol/B2: 2.81211  Sterimol/B3: 3.33163
  Sterimol/B4: 7.86126  Sterimol/L: 14.728 
 
 Surface and Volume Properties
  Accessible surface: 492.65  Positive charged surface: 379.793  Negative charged surface: 112.857  Volume: 245.875
  Hydrophobic surface: 382.52  Hydrophilic surface: 110.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.