MMsINC Database Search


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MMsINC code: MMs01854370

Type: Neutral
Formula: C₁₆H₁₉ClN₄

SMILES:

Clc1cc2c3ncnc(NCCCCCC)c3[nH]c2cc1

InChI:

InChI=1/C16H19ClN4/c1-2-3-4-5-8-18-16-15-14(19-10-20-16)12-9-11(17)6-7-13(12)21-15/h6-7,9-10,21H,2-5,8H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7398 kcal/mol

Physical Properties
Molecular Weight: 302.809 g/mol	logS: -5.30977	SlogP: 4.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0103038	Sterimol/B1: 2.37483	Sterimol/B2: 2.37623	Sterimol/B3: 3.62701
Sterimol/B4: 6.56069	Sterimol/L: 20.5283

Surface and Volume Properties
Accessible surface: 581.646	Positive charged surface: 372.888	Negative charged surface: 203.158	Volume: 296.5
Hydrophobic surface: 452.697	Hydrophilic surface: 128.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.