MMsINC Database Search


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MMsINC code: MMs02362076

Type: Neutral
Formula: C₁₄H₁₆ClN₃

SMILES:

Clc1nc(nc(c1)CCCCc1ccccc1)N

InChI:

InChI=1/C14H16ClN3/c15-13-10-12(17-14(16)18-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.358735 kcal/mol

Physical Properties
Molecular Weight: 261.756 g/mol	logS: -4.70367	SlogP: 3.27754	Reactive groups: 0

Topological Properties
Globularity: 0.0403141	Sterimol/B1: 3.0344	Sterimol/B2: 3.57481	Sterimol/B3: 4.31996
Sterimol/B4: 4.66261	Sterimol/L: 16.6243

Surface and Volume Properties
Accessible surface: 524.006	Positive charged surface: 302.418	Negative charged surface: 221.588	Volume: 254.875
Hydrophobic surface: 411.782	Hydrophilic surface: 112.224

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.