MMsINC Database Search


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MMsINC code: MMs01248697

Type: Neutral
Formula: C₁₆H₁₅ClN₄O

SMILES:

Clc1cc(NC(=O)N(Cc2cccnc2)CCC#N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4216 kcal/mol

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

Topological Properties
Globularity: 0.136237	Sterimol/B1: 2.61589	Sterimol/B2: 3.82959	Sterimol/B3: 5.78043
Sterimol/B4: 8.30227	Sterimol/L: 14.6147

Surface and Volume Properties
Accessible surface: 560.324	Positive charged surface: 316.569	Negative charged surface: 243.756	Volume: 296.25
Hydrophobic surface: 437.472	Hydrophilic surface: 122.852

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.