MMsINC Database Search


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MMsINC code: MMs02096241

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H13Cl2N3O/c1-9-2-5-13-14(6-9)21-15(20-13)8-19-16(22)11-4-3-10(17)7-12(11)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8907 kcal/mol

Physical Properties
Molecular Weight: 334.206 g/mol	logS: -5.49293	SlogP: 4.37452	Reactive groups: 0

Topological Properties
Globularity: 0.0533296	Sterimol/B1: 2.77359	Sterimol/B2: 3.63186	Sterimol/B3: 4.86201
Sterimol/B4: 5.65997	Sterimol/L: 17.3235

Surface and Volume Properties
Accessible surface: 577.976	Positive charged surface: 275.438	Negative charged surface: 302.538	Volume: 291.5
Hydrophobic surface: 488.278	Hydrophilic surface: 89.698

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.