MMsINC Database Search


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MMsINC code: MMs02360743

Type: Neutral
Formula: C₁₄H₁₆ClN₃

SMILES:

Clc1nc(nc(C)c1CCCc1ccccc1)N

InChI:

InChI=1/C14H16ClN3/c1-10-12(13(15)18-14(16)17-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3348 kcal/mol

Physical Properties
Molecular Weight: 261.756 g/mol	logS: -4.66237	SlogP: 3.19586	Reactive groups: 0

Topological Properties
Globularity: 0.111148	Sterimol/B1: 2.07034	Sterimol/B2: 3.50517	Sterimol/B3: 3.65515
Sterimol/B4: 7.15888	Sterimol/L: 14.8266

Surface and Volume Properties
Accessible surface: 496.67	Positive charged surface: 279.966	Negative charged surface: 216.704	Volume: 255.25
Hydrophobic surface: 382.179	Hydrophilic surface: 114.491

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.