MMsINC Database Search


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MMsINC code: MMs02096784

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cccc(Nc2ncnc3c2cc(OC)c(OC)c3)c1C

InChI:

InChI=1/C17H16ClN3O2/c1-10-12(18)5-4-6-13(10)21-17-11-7-15(22-2)16(23-3)8-14(11)19-9-20-17/h4-9H,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.759 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -5.06152	SlogP: 4.35242	Reactive groups: 0

Topological Properties
Globularity: 0.0230175	Sterimol/B1: 2.17219	Sterimol/B2: 3.49636	Sterimol/B3: 3.71821
Sterimol/B4: 7.64869	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 552.699	Positive charged surface: 363.417	Negative charged surface: 184.275	Volume: 300.75
Hydrophobic surface: 471.227	Hydrophilic surface: 81.472

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.