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ASINEX-ZINC00040109

 MMsINC code: MMs00062491
Type: Tautomer
Formula: C10H12ClN5O2
SMILES:   Cl\C(=C/Cn1c2c(nc1N)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C10H12ClN5O2/c1-5(11)3-4-16-6-7(13-9(16)12)15(2)10(18)14-8(6)17/h3H,4H2,1-2H3,(H2,12,13)(H,14,17,18)/b5-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.692 g/mol  logS: -2.46095  SlogP: 1.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628067  Sterimol/B1: 2.62107  Sterimol/B2: 4.54298  Sterimol/B3: 4.55551
  Sterimol/B4: 4.65359  Sterimol/L: 13.3958 
 
 Surface and Volume Properties
  Accessible surface: 452.394  Positive charged surface: 268.993  Negative charged surface: 183.401  Volume: 228.125
  Hydrophobic surface: 240.18  Hydrophilic surface: 212.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00062490
ASINEX-ZINC00040109