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CHEMBRIDGE-ZINC00544107

 MMsINC code: MMs00631792
Type: Neutral
Formula: C15H23N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCC)CCC
InChI:   InChI=1/C15H23N3O/c1-5-7-12(8-6-2)18-14-13(15(19)17-18)10(3)9-11(4)16-14/h9,12H,5-8H2,1-4H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -4.36555  SlogP: 3.99054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293304  Sterimol/B1: 2.41757  Sterimol/B2: 4.18957  Sterimol/B3: 5.88879
  Sterimol/B4: 7.93322  Sterimol/L: 13.7571 
 
 Surface and Volume Properties
  Accessible surface: 538.809  Positive charged surface: 380.052  Negative charged surface: 153.619  Volume: 278.75
  Hydrophobic surface: 424.051  Hydrophilic surface: 114.758
 
 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.