MMsINC Database Search


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MMsINC code: MMs01754350

Type: Neutral
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1cc2c3ncnc(N4CCC(CC4)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17ClN4/c1-10-4-6-21(7-5-10)16-15-14(18-9-19-16)12-8-11(17)2-3-13(12)20-15/h2-3,8-10,20H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7921 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -4.63545	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0306116	Sterimol/B1: 3.13098	Sterimol/B2: 3.14782	Sterimol/B3: 3.16522
Sterimol/B4: 7.08634	Sterimol/L: 16.8797

Surface and Volume Properties
Accessible surface: 527.505	Positive charged surface: 330.37	Negative charged surface: 190.878	Volume: 280.375
Hydrophobic surface: 417.509	Hydrophilic surface: 109.996

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.