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PUBCHEM-ZINC02867289

 MMsINC code: MMs02946980
Type: Neutral
Formula: C9H12IN3O
SMILES:   Ic1ccc(nc1)NC(=O)NCCC
InChI:   InChI=1/C9H12IN3O/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.81876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.119 g/mol  logS: -2.00181  SlogP: 2.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138026  Sterimol/B1: 2.4236  Sterimol/B2: 2.46555  Sterimol/B3: 3.55214
  Sterimol/B4: 4.26691  Sterimol/L: 16.436 
 
 Surface and Volume Properties
  Accessible surface: 453.307  Positive charged surface: 266.841  Negative charged surface: 186.466  Volume: 212.125
  Hydrophobic surface: 346.706  Hydrophilic surface: 106.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.