MMsINC Database Search


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MMsINC code: MMs00445509

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.893 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.53169	SlogP: 3.1538	Reactive groups: 0

Topological Properties
Globularity: 0.156614	Sterimol/B1: 2.11192	Sterimol/B2: 4.0171	Sterimol/B3: 5.14929
Sterimol/B4: 7.13813	Sterimol/L: 12.7096

Surface and Volume Properties
Accessible surface: 485.267	Positive charged surface: 265.827	Negative charged surface: 219.44	Volume: 262.75
Hydrophobic surface: 436.911	Hydrophilic surface: 48.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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.