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IFLAB-ZINC01911102

 MMsINC code: MMs01987899
Type: Neutral
Formula: C11H12IN3
SMILES:   Ic1cc2c(ncnc2NCCC)cc1
InChI:   InChI=1/C11H12IN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h3-4,6-7H,2,5H2,1H3,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.142 g/mol  logS: -3.76264  SlogP: 3.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176779  Sterimol/B1: 2.37491  Sterimol/B2: 2.37568  Sterimol/B3: 5.49914
  Sterimol/B4: 5.94886  Sterimol/L: 13.5223 
 
 Surface and Volume Properties
  Accessible surface: 455.386  Positive charged surface: 253.417  Negative charged surface: 196.433  Volume: 225.5
  Hydrophobic surface: 350.857  Hydrophilic surface: 104.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.