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ENAMINE-ZINC03888595

MMsINC code: MMs01529679

Type: Neutral
Formula: C12H10N4
SMILES:   [nH]1c2c(nc1-c1ccc(nc1)N)cccc2
InChI:   InChI=1/C12H10N4/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H2,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -3.26424  SlogP: 2.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.87913e-07  Sterimol/B1: 2.0971  Sterimol/B2: 2.10155  Sterimol/B3: 3.31683
  Sterimol/B4: 4.59208  Sterimol/L: 14.4805 
 
 Surface and Volume Properties
  Accessible surface: 423.15  Positive charged surface: 263.876  Negative charged surface: 159.273  Volume: 202
  Hydrophobic surface: 297.501  Hydrophilic surface: 125.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01529680
ENAMINE-ZINC03888595