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ENAMINE-ZINC06584186

 MMsINC code: MMs01677614
Type: Tautomer
Formula: C11H10N4
SMILES:   [nH]1c2c(nc1-c1cn[nH]c1C)cccc2
InChI:   InChI=1/C11H10N4/c1-7-8(6-12-15-7)11-13-9-4-2-3-5-10(9)14-11/h2-6H,1H3,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -3.23967  SlogP: 2.26142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705189  Sterimol/B1: 2.09941  Sterimol/B2: 2.22866  Sterimol/B3: 2.51196
  Sterimol/B4: 6.16407  Sterimol/L: 12.8437 
 
 Surface and Volume Properties
  Accessible surface: 401.106  Positive charged surface: 253.516  Negative charged surface: 147.591  Volume: 192.25
  Hydrophobic surface: 305.089  Hydrophilic surface: 96.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01677613
ENAMINE-ZINC06584186