MMsINC Database Search


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MMsINC code: MMs00304839

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(NC(=O)C(=O)NCc2ccncc2)ccc1Cl

InChI:

InChI=1/C14H11Cl2N3O2/c15-11-2-1-10(7-12(11)16)19-14(21)13(20)18-8-9-3-5-17-6-4-9/h1-7H,8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2404 kcal/mol

Physical Properties
Molecular Weight: 324.167 g/mol	logS: -3.73788	SlogP: 2.9097	Reactive groups: 0

Topological Properties
Globularity: 0.0515945	Sterimol/B1: 2.90173	Sterimol/B2: 3.74812	Sterimol/B3: 3.77573
Sterimol/B4: 6.50719	Sterimol/L: 17.1407

Surface and Volume Properties
Accessible surface: 546.448	Positive charged surface: 284.318	Negative charged surface: 262.13	Volume: 273.125
Hydrophobic surface: 428.719	Hydrophilic surface: 117.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.