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NCID-ZINC01757054

 MMsINC code: MMs02365210
Type: Neutral
Formula: C10H11NO
SMILES:   O=C1c2c(CC1C)c(N)ccc2
InChI:   InChI=1/C10H11NO/c1-6-5-8-7(10(6)12)3-2-4-9(8)11/h2-4,6H,5,11H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -1.67823  SlogP: 1.64367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725625  Sterimol/B1: 2.44937  Sterimol/B2: 3.57958  Sterimol/B3: 3.98343
  Sterimol/B4: 4.62464  Sterimol/L: 10.4997 
 
 Surface and Volume Properties
  Accessible surface: 349.435  Positive charged surface: 224.442  Negative charged surface: 124.993  Volume: 163.5
  Hydrophobic surface: 235.254  Hydrophilic surface: 114.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.