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MMsINC code: MMs01863680

Type: Neutral
Formula: C₁₅H₁₇ClN₄O

SMILES:

Clc1cc2c3ncnc(NCCCOCC)c3[nH]c2cc1

InChI:

InChI=1/C15H17ClN4O/c1-2-21-7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,2-3,6-7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3358 kcal/mol

Physical Properties
Molecular Weight: 304.781 g/mol	logS: -3.90675	SlogP: 3.603	Reactive groups: 0

Topological Properties
Globularity: 0.00921428	Sterimol/B1: 2.37494	Sterimol/B2: 2.37595	Sterimol/B3: 3.36655
Sterimol/B4: 6.79848	Sterimol/L: 20.355

Surface and Volume Properties
Accessible surface: 571.876	Positive charged surface: 374.542	Negative charged surface: 191.922	Volume: 286.875
Hydrophobic surface: 437.344	Hydrophilic surface: 134.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.