MMsINC Database Search


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MMsINC code: MMs01258917

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16ClN3O2/c19-14-8-5-12(6-9-14)18(24)22-21-17(23)10-7-13-11-20-16-4-2-1-3-15(13)16/h1-6,8-9,11,20H,7,10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7806 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.55098	SlogP: 3.21507	Reactive groups: 0

Topological Properties
Globularity: 0.0432715	Sterimol/B1: 2.49228	Sterimol/B2: 3.09401	Sterimol/B3: 4.46916
Sterimol/B4: 6.75973	Sterimol/L: 20.392

Surface and Volume Properties
Accessible surface: 607.292	Positive charged surface: 301.073	Negative charged surface: 301.499	Volume: 314.625
Hydrophobic surface: 457.943	Hydrophilic surface: 149.349

Pharmacophoric Properties
Hydrogen bond donors: 3	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.