MMsINC Database Search


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MMsINC code: MMs02105515

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccccc1CNC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13ClN2O/c17-14-7-3-1-5-11(14)9-19-16(20)13-10-18-15-8-4-2-6-12(13)15/h1-8,10,18H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3046 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.3231	SlogP: 4.0177	Reactive groups: 0

Topological Properties
Globularity: 0.0517845	Sterimol/B1: 2.41396	Sterimol/B2: 3.83956	Sterimol/B3: 4.23671
Sterimol/B4: 5.91219	Sterimol/L: 16.4122

Surface and Volume Properties
Accessible surface: 512.413	Positive charged surface: 246.588	Negative charged surface: 259.843	Volume: 266
Hydrophobic surface: 425.1	Hydrophilic surface: 87.313

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