MMsINC Database Search


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MMsINC code: MMs00872697

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(OCC=C)c2c(n1)cccc2

InChI:

InChI=1/C17H13ClN2O/c1-2-11-21-17-14-5-3-4-6-15(14)19-16(20-17)12-7-9-13(18)10-8-12/h2-10H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4769 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -6.41224	SlogP: 4.515	Reactive groups: 0

Topological Properties
Globularity: 0.0139332	Sterimol/B1: 2.12603	Sterimol/B2: 2.15354	Sterimol/B3: 3.05097
Sterimol/B4: 10.9012	Sterimol/L: 14.3964

Surface and Volume Properties
Accessible surface: 537.853	Positive charged surface: 261.574	Negative charged surface: 266.098	Volume: 282.375
Hydrophobic surface: 442.233	Hydrophilic surface: 95.62

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.