MMsINC Database Search


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MMsINC code: MMs02670827

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3439 kcal/mol

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

Topological Properties
Globularity: 0.09411	Sterimol/B1: 2.18936	Sterimol/B2: 2.54906	Sterimol/B3: 4.87872
Sterimol/B4: 6.89878	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 488.163	Positive charged surface: 249.128	Negative charged surface: 239.035	Volume: 246.375
Hydrophobic surface: 387.134	Hydrophilic surface: 101.029

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.