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IBS-ZINC02231101

 MMsINC code: MMs01810373
Type: Ionized
Formula: C20H17N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(=O)N1CCCC1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H18N4O4/c25-18-14-9-4-5-10-15(14)21-22-24(18)17(13-7-2-1-3-8-13)19(26)23-12-6-11-16(23)20(27)28/h1-5,7-10,16-17H,6,11-12H2,(H,27,28)/p-1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.38 g/mol  logS: -4.39787  SlogP: 1.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145371  Sterimol/B1: 2.53873  Sterimol/B2: 3.66302  Sterimol/B3: 3.73083
  Sterimol/B4: 10.6124  Sterimol/L: 15.1547 
 
 Surface and Volume Properties
  Accessible surface: 604.087  Positive charged surface: 319.134  Negative charged surface: 284.954  Volume: 342.125
  Hydrophobic surface: 487.69  Hydrophilic surface: 116.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01810372
IBS-ZINC02231101