MMsINC Database Search


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MMsINC code: MMs00731754

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1cc(Nc2nc(NCCO)c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C17H17ClN4O2/c1-24-15-7-6-11(18)10-14(15)21-17-20-13-5-3-2-4-12(13)16(22-17)19-8-9-23/h2-7,10,23H,8-9H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4464 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -5.04633	SlogP: 3.4396	Reactive groups: 0

Topological Properties
Globularity: 0.0303817	Sterimol/B1: 2.31261	Sterimol/B2: 2.51288	Sterimol/B3: 4.18149
Sterimol/B4: 9.34813	Sterimol/L: 15.0924

Surface and Volume Properties
Accessible surface: 585.552	Positive charged surface: 380.916	Negative charged surface: 199.501	Volume: 312
Hydrophobic surface: 461.996	Hydrophilic surface: 123.556

Pharmacophoric Properties
Hydrogen bond donors: 3	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.