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CHEMDIV-ZINC05182951

 MMsINC code: MMs00994363
Type: Neutral
Formula: C20H18N4O3
SMILES:   O=C1CN(C(N)=C1c1nc2c(n1C)cccc2)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C20H18N4O3/c1-11-7-8-12(20(26)27)9-15(11)24-10-16(25)17(18(24)21)19-22-13-5-3-4-6-14(13)23(19)2/h3-9H,10,21H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.16406  SlogP: 2.65572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100439  Sterimol/B1: 2.15943  Sterimol/B2: 3.89026  Sterimol/B3: 4.47622
  Sterimol/B4: 7.3593  Sterimol/L: 17.4891 
 
 Surface and Volume Properties
  Accessible surface: 605.901  Positive charged surface: 373.572  Negative charged surface: 232.328  Volume: 336.5
  Hydrophobic surface: 404.204  Hydrophilic surface: 201.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00994364
CHEMDIV-ZINC05182951