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CHEMBRIDGE-ZINC05028032

MMsINC code: MMs00828994

Type: Ionized
Formula: C₂₁H₁₅N₄O₂-

SMILES:

O=C([O-])Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H16N4O2/c1-13-6-7-17-18(8-13)24-21(23-17)14(10-22)9-15-11-25(12-20(26)27)19-5-3-2-4-16(15)19/h2-9,11H,12H2,1H3,(H,23,24)(H,26,27)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6677 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.377 g/mol	logS: -5.18476	SlogP: 2.9065	Reactive groups: 0

Topological Properties
Globularity: 0.114534	Sterimol/B1: 2.25295	Sterimol/B2: 2.98568	Sterimol/B3: 6.51821
Sterimol/B4: 9.11457	Sterimol/L: 15.5373

Surface and Volume Properties
Accessible surface: 609.352	Positive charged surface: 300.009	Negative charged surface: 304.686	Volume: 335.125
Hydrophobic surface: 414.582	Hydrophilic surface: 194.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00828993
CHEMBRIDGE-ZINC05028032