MMsINC Database Search


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MMsINC code: MMs00872004

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1c2C=C3C(=NC(=O)N(C)C3=O)N(c2ccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H16ClN3O2/c1-11-7-8-13(9-12(11)2)24-17-6-4-5-16(21)14(17)10-15-18(24)22-20(26)23(3)19(15)25/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.388 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -6.37824	SlogP: 4.48244	Reactive groups: 0

Topological Properties
Globularity: 0.109546	Sterimol/B1: 3.45246	Sterimol/B2: 4.53144	Sterimol/B3: 4.92689
Sterimol/B4: 8.30161	Sterimol/L: 13.9014

Surface and Volume Properties
Accessible surface: 582.355	Positive charged surface: 326.953	Negative charged surface: 255.402	Volume: 328.375
Hydrophobic surface: 490.532	Hydrophilic surface: 91.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.