MMsINC Database Search


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MMsINC code: MMs02141421

Type: Neutral
Formula: C₁₈H₁₃ClN₂O

SMILES:

Clc1ccc(NC(=O)c2ccc(cc2)-c2ncccc2)cc1

InChI:

InChI=1/C18H13ClN2O/c19-15-8-10-16(11-9-15)21-18(22)14-6-4-13(5-7-14)17-3-1-2-12-20-17/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4323 kcal/mol

Physical Properties
Molecular Weight: 308.768 g/mol	logS: -5.2262	SlogP: 4.6543	Reactive groups: 0

Topological Properties
Globularity: 0.00702295	Sterimol/B1: 2.44243	Sterimol/B2: 2.4512	Sterimol/B3: 2.76541
Sterimol/B4: 5.3733	Sterimol/L: 19.6773

Surface and Volume Properties
Accessible surface: 552.924	Positive charged surface: 267.741	Negative charged surface: 279.647	Volume: 287.875
Hydrophobic surface: 503.716	Hydrophilic surface: 49.208

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: no related molecules available.