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MMsINC code: MMs01940072

Type: Tautomer
Formula: C₁₇H₂₀ClN₅

SMILES:

Clc1cc2c3ncnc(NCCN4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20ClN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3008 kcal/mol

Physical Properties
Molecular Weight: 329.835 g/mol	logS: -3.88717	SlogP: 3.6623	Reactive groups: 0

Topological Properties
Globularity: 0.0218434	Sterimol/B1: 2.90012	Sterimol/B2: 2.93072	Sterimol/B3: 3.43605
Sterimol/B4: 6.91396	Sterimol/L: 19.6674

Surface and Volume Properties
Accessible surface: 589.911	Positive charged surface: 396.57	Negative charged surface: 187.529	Volume: 311.375
Hydrophobic surface: 484.359	Hydrophilic surface: 105.552

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

search links for this molecule:

Parent related molecule:

MMs01940071
IBS-ZINC05341732