MMsINC Database Search


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MMsINC code: MMs02117995

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₂-

SMILES:

Clc1ccc(cc1)\C=C(\C#N)/c1n(C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H11ClN2O2/c1-18-13(6-7-14(18)15(19)20)11(9-17)8-10-2-4-12(16)5-3-10/h2-8H,1H3,(H,19,20)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1209 kcal/mol

Physical Properties
Molecular Weight: 285.71 g/mol	logS: -3.62633	SlogP: 2.46538	Reactive groups: 0

Topological Properties
Globularity: 0.0543132	Sterimol/B1: 2.23861	Sterimol/B2: 3.49769	Sterimol/B3: 4.06078
Sterimol/B4: 6.06143	Sterimol/L: 16.3273

Surface and Volume Properties
Accessible surface: 498.456	Positive charged surface: 217.88	Negative charged surface: 280.576	Volume: 258.5
Hydrophobic surface: 350.078	Hydrophilic surface: 148.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02117994
KEYORGANICS-ZINC04039708