MMsINC Database Search


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MMsINC code: MMs02670828

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ccc(cc1)C(Nc1ncccc1C#N)C

InChI:

InChI=1/C14H12ClN3/c1-10(11-4-6-13(15)7-5-11)18-14-12(9-16)3-2-8-17-14/h2-8,10H,1H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5209 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -3.41479	SlogP: 3.87528	Reactive groups: 0

Topological Properties
Globularity: 0.0940249	Sterimol/B1: 2.18902	Sterimol/B2: 2.54985	Sterimol/B3: 4.87917
Sterimol/B4: 6.8975	Sterimol/L: 15.0373

Surface and Volume Properties
Accessible surface: 487.578	Positive charged surface: 251.159	Negative charged surface: 236.419	Volume: 246.625
Hydrophobic surface: 383.344	Hydrophilic surface: 104.234

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.