MMsINC Database Search


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MMsINC code: MMs02196274

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccccc1NC(=O)N(C1=NCCC1)c1ccccc1

InChI:

InChI=1/C17H16ClN3O/c18-14-9-4-5-10-15(14)20-17(22)21(16-11-6-12-19-16)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.529 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.59496	SlogP: 4.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0344872	Sterimol/B1: 3.00786	Sterimol/B2: 3.15659	Sterimol/B3: 3.41691
Sterimol/B4: 8.75243	Sterimol/L: 14.6274

Surface and Volume Properties
Accessible surface: 525.935	Positive charged surface: 300.909	Negative charged surface: 225.025	Volume: 288.625
Hydrophobic surface: 500.104	Hydrophilic surface: 25.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.