MMsINC Database Search


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MMsINC code: MMs00614112

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(OC)nc(c1)-c1ccccc1

InChI:

InChI=1/C17H13ClN2O/c1-21-17-19-15(12-5-3-2-4-6-12)11-16(20-17)13-7-9-14(18)10-8-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3993 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -6.46451	SlogP: 4.4726	Reactive groups: 0

Topological Properties
Globularity: 0.00397608	Sterimol/B1: 2.3743	Sterimol/B2: 2.37483	Sterimol/B3: 2.57501
Sterimol/B4: 9.5253	Sterimol/L: 15.7527

Surface and Volume Properties
Accessible surface: 537.258	Positive charged surface: 268.486	Negative charged surface: 256.824	Volume: 279.875
Hydrophobic surface: 485.898	Hydrophilic surface: 51.36

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.