MMsINC Database Search


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MMsINC code: MMs01159878

Type: Neutral
Formula: C₁₆H₁₅ClN₄O

SMILES:

Clc1ccc(NC(=O)N(Cc2cccnc2)CCC#N)cc1

InChI:

InChI=1/C16H15ClN4O/c17-14-4-6-15(7-5-14)20-16(22)21(10-2-8-18)12-13-3-1-9-19-11-13/h1,3-7,9,11H,2,10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4005 kcal/mol

Physical Properties
Molecular Weight: 314.776 g/mol	logS: -2.82554	SlogP: 3.94918	Reactive groups: 0

Topological Properties
Globularity: 0.128449	Sterimol/B1: 2.53969	Sterimol/B2: 3.43915	Sterimol/B3: 3.9509
Sterimol/B4: 10.244	Sterimol/L: 15.1525

Surface and Volume Properties
Accessible surface: 553.317	Positive charged surface: 314.954	Negative charged surface: 238.363	Volume: 294.75
Hydrophobic surface: 429.945	Hydrophilic surface: 123.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.