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NCID-ZINC01748916

MMsINC code: MMs02361581

Type: Neutral
Formula: C7H11N
SMILES:   [nH]1c(C)c(cc1C)C
InChI:   InChI=1/C7H11N/c1-5-4-6(2)8-7(5)3/h4,8H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.172 g/mol  logS: -0.61535  SlogP: 1.93996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564644  Sterimol/B1: 2.41694  Sterimol/B2: 2.51179  Sterimol/B3: 2.51544
  Sterimol/B4: 5.54086  Sterimol/L: 9.1157 
 
 Surface and Volume Properties
  Accessible surface: 311.208  Positive charged surface: 204.957  Negative charged surface: 106.25  Volume: 129.25
  Hydrophobic surface: 275.452  Hydrophilic surface: 35.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.