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NCID-ZINC06041430

MMsINC code: MMs02519635

Type: Tautomer
Formula: C11H12N4
SMILES:   [nH]1cc(c2c1cccc2)C1N=C(NC1)N
InChI:   InChI=1/C11H12N4/c12-11-14-6-10(15-11)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H3,12,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.245 g/mol  logS: -2.01173  SlogP: 1.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509131  Sterimol/B1: 2.53917  Sterimol/B2: 2.7095  Sterimol/B3: 3.18694
  Sterimol/B4: 5.68707  Sterimol/L: 13.2482 
 
 Surface and Volume Properties
  Accessible surface: 409.26  Positive charged surface: 271.281  Negative charged surface: 133.83  Volume: 195.625
  Hydrophobic surface: 230.032  Hydrophilic surface: 179.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02519634
NCID-ZINC06041430