MMsINC Database Search


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MMsINC code: MMs01690922

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C16H11ClN2O/c17-12-5-1-4-11(10-12)16(20)19-15-8-2-7-14-13(15)6-3-9-18-14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2857 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -4.6777	SlogP: 4.1405	Reactive groups: 0

Topological Properties
Globularity: 0.0192712	Sterimol/B1: 2.10509	Sterimol/B2: 3.56928	Sterimol/B3: 4.37701
Sterimol/B4: 5.70342	Sterimol/L: 14.303

Surface and Volume Properties
Accessible surface: 491.228	Positive charged surface: 236.95	Negative charged surface: 248.713	Volume: 258.125
Hydrophobic surface: 437.21	Hydrophilic surface: 54.018

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.