MMsINC Database Search


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MMsINC code: MMs00791199

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\Nc1ccncc1)/C

InChI:

InChI=1/C15H13ClN2O/c1-11(18-14-6-8-17-9-7-14)10-15(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5199 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.33547	SlogP: 3.9336	Reactive groups: 1

Topological Properties
Globularity: 0.0631816	Sterimol/B1: 2.16374	Sterimol/B2: 2.48665	Sterimol/B3: 4.68075
Sterimol/B4: 6.49255	Sterimol/L: 15.8429

Surface and Volume Properties
Accessible surface: 499.38	Positive charged surface: 277.713	Negative charged surface: 221.667	Volume: 256.125
Hydrophobic surface: 447.055	Hydrophilic surface: 52.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00791200
CHEMBRIDGE-ZINC04819186