MMsINC Database Search


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MMsINC code: MMs01829999

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(CCC#N)c2ccccc2)ccc1Cl

InChI:

InChI=1/C16H13Cl2N3O/c17-14-8-7-12(11-15(14)18)20-16(22)21(10-4-9-19)13-5-2-1-3-6-13/h1-3,5-8,11H,4,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.286 kcal/mol

Physical Properties
Molecular Weight: 334.206 g/mol	logS: -4.87393	SlogP: 4.94558	Reactive groups: 0

Topological Properties
Globularity: 0.0925528	Sterimol/B1: 2.42397	Sterimol/B2: 3.47941	Sterimol/B3: 3.93868
Sterimol/B4: 9.01521	Sterimol/L: 15.509

Surface and Volume Properties
Accessible surface: 562.684	Positive charged surface: 255.094	Negative charged surface: 307.59	Volume: 298.375
Hydrophobic surface: 458.759	Hydrophilic surface: 103.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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.