MMsINC Database Search


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MMsINC code: MMs02670278

Type: Neutral
Formula: C₁₃H₁₇ClN₂

SMILES:

Clc1ccc(NC2=NC(C)(C)C(C2)C)cc1

InChI:

InChI=1/C13H17ClN2/c1-9-8-12(16-13(9,2)3)15-11-6-4-10(14)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.744 kcal/mol

Physical Properties
Molecular Weight: 236.746 g/mol	logS: -3.50475	SlogP: 3.9688	Reactive groups: 0

Topological Properties
Globularity: 0.135384	Sterimol/B1: 2.56206	Sterimol/B2: 2.6989	Sterimol/B3: 4.6277
Sterimol/B4: 5.39736	Sterimol/L: 13.1178

Surface and Volume Properties
Accessible surface: 461.114	Positive charged surface: 264.634	Negative charged surface: 196.481	Volume: 236.75
Hydrophobic surface: 384.626	Hydrophilic surface: 76.488

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.