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NANOSIN-ZINC02023938

 MMsINC code: MMs02201375
Type: Neutral
Formula: C12H17N3O2
SMILES:   OCc1nc2cc(N)ccc2n1CCCCO
InChI:   InChI=1/C12H17N3O2/c13-9-3-4-11-10(7-9)14-12(8-17)15(11)5-1-2-6-16/h3-4,7,16-17H,1-2,5-6,8,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.22331  SlogP: 1.4161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654242  Sterimol/B1: 2.48818  Sterimol/B2: 2.73999  Sterimol/B3: 3.43533
  Sterimol/B4: 7.6906  Sterimol/L: 14.447 
 
 Surface and Volume Properties
  Accessible surface: 473.543  Positive charged surface: 344.257  Negative charged surface: 129.287  Volume: 232
  Hydrophobic surface: 270.579  Hydrophilic surface: 202.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.