MMsINC Database Search


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MMsINC code: MMs00328156

Type: Neutral
Formula: C₁₇H₂₀ClN₇O

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2NCCN1CCOCC1

InChI:

InChI=1/C17H20ClN7O/c18-14-4-2-1-3-13(14)11-25-17-15(22-23-25)16(20-12-21-17)19-5-6-24-7-9-26-10-8-24/h1-4,12H,5-11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5709 kcal/mol

Physical Properties
Molecular Weight: 373.848 g/mol	logS: -3.51731	SlogP: 1.9335	Reactive groups: 0

Topological Properties
Globularity: 0.0554654	Sterimol/B1: 2.49703	Sterimol/B2: 4.16881	Sterimol/B3: 5.07277
Sterimol/B4: 5.73182	Sterimol/L: 18.4366

Surface and Volume Properties
Accessible surface: 630.344	Positive charged surface: 444.002	Negative charged surface: 186.342	Volume: 340.25
Hydrophobic surface: 484.44	Hydrophilic surface: 145.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00328157
ASINEX-ZINC04375553