MMsINC Database Search


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MMsINC code: MMs02697132

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1ccccc1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C17H18ClN3/c1-3-12(2)21-16-11-7-6-10-15(16)20-17(21)19-14-9-5-4-8-13(14)18/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3934 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -5.51113	SlogP: 5.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0781902	Sterimol/B1: 2.04283	Sterimol/B2: 2.40354	Sterimol/B3: 4.84048
Sterimol/B4: 9.8029	Sterimol/L: 13.9007

Surface and Volume Properties
Accessible surface: 534.17	Positive charged surface: 285.578	Negative charged surface: 248.593	Volume: 293.5
Hydrophobic surface: 474.07	Hydrophilic surface: 60.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.