MMsINC Database Search


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MMsINC code: MMs00489703

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O

SMILES:

Clc1ccccc1C(=O)NC(C#N)c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl2N2O/c16-11-7-5-10(6-8-11)14(9-18)19-15(20)12-3-1-2-4-13(12)17/h1-8,14H,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6396 kcal/mol

Physical Properties
Molecular Weight: 305.164 g/mol	logS: -5.14486	SlogP: 4.08358	Reactive groups: 0

Topological Properties
Globularity: 0.0585061	Sterimol/B1: 2.55201	Sterimol/B2: 3.0868	Sterimol/B3: 4.65715
Sterimol/B4: 6.49703	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 520.841	Positive charged surface: 194.862	Negative charged surface: 325.979	Volume: 265.875
Hydrophobic surface: 429.808	Hydrophilic surface: 91.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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.