MMsINC Database Search


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MMsINC code: MMs03100167

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15ClN4O2/c19-14-5-3-4-12(8-14)18(25)21-11-17(24)23-22-10-13-9-20-16-7-2-1-6-15(13)16/h1-10,20H,11H2,(H,21,25)(H,23,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5675 kcal/mol

Physical Properties
Molecular Weight: 354.797 g/mol	logS: -4.73491	SlogP: 2.7014	Reactive groups: 0

Topological Properties
Globularity: 0.00156284	Sterimol/B1: 2.37262	Sterimol/B2: 2.37747	Sterimol/B3: 3.23247
Sterimol/B4: 7.07427	Sterimol/L: 19.1411

Surface and Volume Properties
Accessible surface: 623.524	Positive charged surface: 313.017	Negative charged surface: 304.664	Volume: 322.625
Hydrophobic surface: 449.636	Hydrophilic surface: 173.888

Pharmacophoric Properties
Hydrogen bond donors: 3	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.