MMsINC Database Search


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MMsINC code: MMs02641851

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccc(NCn2c3c(nc2C)cc(cc3)C)cc1

InChI:

InChI=1/C16H16ClN3/c1-11-3-8-16-15(9-11)19-12(2)20(16)10-18-14-6-4-13(17)5-7-14/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5257 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -4.19539	SlogP: 4.64254	Reactive groups: 0

Topological Properties
Globularity: 0.0743413	Sterimol/B1: 2.74381	Sterimol/B2: 3.67004	Sterimol/B3: 3.7387
Sterimol/B4: 7.07897	Sterimol/L: 16.7885

Surface and Volume Properties
Accessible surface: 539.236	Positive charged surface: 282.621	Negative charged surface: 256.615	Volume: 277.875
Hydrophobic surface: 496.041	Hydrophilic surface: 43.195

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