MMsINC Database Search


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MMsINC code: MMs02712753

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NC(C)c2ccncc2)ccc1Cl

InChI:

InChI=1/C14H13Cl2N3O/c1-9(10-4-6-17-7-5-10)18-14(20)19-11-2-3-12(15)13(16)8-11/h2-9H,1H3,(H2,18,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4891 kcal/mol

Physical Properties
Molecular Weight: 310.184 g/mol	logS: -3.73374	SlogP: 4.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0755238	Sterimol/B1: 1.98767	Sterimol/B2: 4.24337	Sterimol/B3: 4.62354
Sterimol/B4: 5.36491	Sterimol/L: 16.4917

Surface and Volume Properties
Accessible surface: 530.76	Positive charged surface: 282.595	Negative charged surface: 248.165	Volume: 270.25
Hydrophobic surface: 442.67	Hydrophilic surface: 88.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.