MMsINC Database Search


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MMsINC code: MMs00354568

Type: Neutral
Formula: C₁₇H₁₇ClN₆

SMILES:

Clc1ccccc1\C=N\Nc1nc(nc(-n2nc(cc2C)C)c1)C

InChI:

InChI=1/C17H17ClN6/c1-11-8-12(2)24(23-11)17-9-16(20-13(3)21-17)22-19-10-14-6-4-5-7-15(14)18/h4-10H,1-3H3,(H,20,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0465 kcal/mol

Physical Properties
Molecular Weight: 340.818 g/mol	logS: -4.03956	SlogP: 3.68696	Reactive groups: 0

Topological Properties
Globularity: 0.0115854	Sterimol/B1: 2.40368	Sterimol/B2: 2.58309	Sterimol/B3: 3.75816
Sterimol/B4: 8.17227	Sterimol/L: 18.523

Surface and Volume Properties
Accessible surface: 606.493	Positive charged surface: 367.086	Negative charged surface: 239.407	Volume: 319.875
Hydrophobic surface: 508.308	Hydrophilic surface: 98.185

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.