MMsINC Database Search


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MMsINC code: MMs00781487

Type: Ionized
Formula: C₂₂H₁₅N₄O₂-

SMILES:

O=C([O-])c1cc(-n2cccc2\C=C(/C#N)\c2[nH]c3c(n2)cc(cc3)C)ccc1

InChI:

InChI=1/C22H16N4O2/c1-14-7-8-19-20(10-14)25-21(24-19)16(13-23)12-18-6-3-9-26(18)17-5-2-4-15(11-17)22(27)28/h2-12H,1H3,(H,24,25)(H,27,28)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0493 kcal/mol

Physical Properties
Molecular Weight: 367.388 g/mol	logS: -5.28842	SlogP: 3.0897	Reactive groups: 0

Topological Properties
Globularity: 0.313638	Sterimol/B1: 4.98529	Sterimol/B2: 5.25009	Sterimol/B3: 6.40627
Sterimol/B4: 7.16728	Sterimol/L: 13.0131

Surface and Volume Properties
Accessible surface: 590.741	Positive charged surface: 283.25	Negative charged surface: 307.491	Volume: 350.5
Hydrophobic surface: 397.872	Hydrophilic surface: 192.869

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:

MMs00781486
CHEMBRIDGE-ZINC04738516