MMsINC Database Search


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MMsINC code: MMs01906831

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1cc2c3ncnc(N4CCC5(OCCO5)CC4)c3[nH]c2cc1

InChI:

InChI=1/C17H17ClN4O2/c18-11-1-2-13-12(9-11)14-15(21-13)16(20-10-19-14)22-5-3-17(4-6-22)23-7-8-24-17/h1-2,9-10,21H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3084 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -4.40854	SlogP: 3.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0410789	Sterimol/B1: 2.62267	Sterimol/B2: 3.63155	Sterimol/B3: 3.66967
Sterimol/B4: 7.57046	Sterimol/L: 17.8473

Surface and Volume Properties
Accessible surface: 557.507	Positive charged surface: 367.578	Negative charged surface: 184.118	Volume: 304.125
Hydrophobic surface: 454.727	Hydrophilic surface: 102.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.