MMsINC Database Search


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MMsINC code: MMs00135485

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccccc1NC(=O)NCc1ccncc1

InChI:

InChI=1/C13H12ClN3O/c14-11-3-1-2-4-12(11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9165 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.67224	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0490715	Sterimol/B1: 2.499	Sterimol/B2: 3.19331	Sterimol/B3: 3.73728
Sterimol/B4: 6.27583	Sterimol/L: 15.5697

Surface and Volume Properties
Accessible surface: 490.562	Positive charged surface: 296.17	Negative charged surface: 194.392	Volume: 239.375
Hydrophobic surface: 411.791	Hydrophilic surface: 78.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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.