MMsINC Database Search


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MMsINC code: MMs03034016

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

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

InChI:

InChI=1/C18H16ClN3O2/c1-20-16(23)11-22-15-8-7-13(19)9-14(15)18(21-10-17(22)24)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.224 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.70426	SlogP: 2.27	Reactive groups: 0

Topological Properties
Globularity: 0.100489	Sterimol/B1: 3.16678	Sterimol/B2: 4.3902	Sterimol/B3: 4.65798
Sterimol/B4: 6.45435	Sterimol/L: 16.2263

Surface and Volume Properties
Accessible surface: 569.431	Positive charged surface: 334.154	Negative charged surface: 235.277	Volume: 308.625
Hydrophobic surface: 477.14	Hydrophilic surface: 92.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.