MMsINC Database Search


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MMsINC code: MMs01724921

Type: Neutral
Formula: C₁₈H₁₃ClN₂O

SMILES:

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

InChI:

InChI=1/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.27 kcal/mol

Physical Properties
Molecular Weight: 308.768 g/mol	logS: -5.45034	SlogP: 3.15721	Reactive groups: 0

Topological Properties
Globularity: 0.120766	Sterimol/B1: 3.01849	Sterimol/B2: 4.20246	Sterimol/B3: 4.43877
Sterimol/B4: 6.69475	Sterimol/L: 15.1524

Surface and Volume Properties
Accessible surface: 525.073	Positive charged surface: 245.564	Negative charged surface: 279.508	Volume: 289.625
Hydrophobic surface: 462.07	Hydrophilic surface: 63.003

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.