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IFLAB-ZINC05250443

MMsINC code: MMs02082079

Type: Neutral
Formula: C10H13N7
SMILES:   n1cnc2n(nnc2c1N(CCC#N)C)CC
InChI:   InChI=1/C10H13N7/c1-3-17-10-8(14-15-17)9(12-7-13-10)16(2)6-4-5-11/h7H,3-4,6H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.263 g/mol  logS: -1.5432  SlogP: 0.857484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053856  Sterimol/B1: 2.30216  Sterimol/B2: 3.92826  Sterimol/B3: 4.07641
  Sterimol/B4: 4.54841  Sterimol/L: 15.6041 
 
 Surface and Volume Properties
  Accessible surface: 454.424  Positive charged surface: 329.031  Negative charged surface: 125.393  Volume: 221.125
  Hydrophobic surface: 245.309  Hydrophilic surface: 209.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.