MMsINC Database Search


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MMsINC code: MMs01849572

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3/c1-11(12-7-3-2-4-8-12)18-15-13-9-5-6-10-14(13)19-16(17)20-15/h2-11H,1H3,(H,18,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9666 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.67328	SlogP: 4.5518	Reactive groups: 1

Topological Properties
Globularity: 0.0734237	Sterimol/B1: 2.21599	Sterimol/B2: 4.68203	Sterimol/B3: 4.90841
Sterimol/B4: 6.39825	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 517.801	Positive charged surface: 247.152	Negative charged surface: 265.565	Volume: 268.125
Hydrophobic surface: 453.292	Hydrophilic surface: 64.509

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.