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ASINEX-ZINC00818099

 MMsINC code: MMs00179645
Type: Ionized
Formula: C19H16N3O2-
SMILES:   O=C([O-])c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C19H17N3O2/c1-11-4-3-5-15-16-10-12(2)21-22(16)18(20-17(11)15)13-6-8-14(9-7-13)19(23)24/h3-10,18,20H,1-2H3,(H,23,24)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.356 g/mol  logS: -4.40775  SlogP: 2.59834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147397  Sterimol/B1: 2.21796  Sterimol/B2: 3.18264  Sterimol/B3: 4.98652
  Sterimol/B4: 10.2821  Sterimol/L: 14.9563 
 
 Surface and Volume Properties
  Accessible surface: 557.149  Positive charged surface: 302.123  Negative charged surface: 255.026  Volume: 306.25
  Hydrophobic surface: 439.393  Hydrophilic surface: 117.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00179644
ASINEX-ZINC00818099