MMsINC Database Search


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MMsINC code: MMs01311409

Type: Neutral
Formula: C₁₇H₁₄ClN₅O

SMILES:

Clc1ccccc1Cn1c2ncnc(NCc3occc3)c2nc1

InChI:

InChI=1/C17H14ClN5O/c18-14-6-2-1-4-12(14)9-23-11-22-15-16(20-10-21-17(15)23)19-8-13-5-3-7-24-13/h1-7,10-11H,8-9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0138 kcal/mol

Physical Properties
Molecular Weight: 339.786 g/mol	logS: -5.49533	SlogP: 4.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0903137	Sterimol/B1: 2.88483	Sterimol/B2: 4.32028	Sterimol/B3: 5.31425
Sterimol/B4: 5.79661	Sterimol/L: 16.7776

Surface and Volume Properties
Accessible surface: 577.439	Positive charged surface: 342.607	Negative charged surface: 234.832	Volume: 307.25
Hydrophobic surface: 457.579	Hydrophilic surface: 119.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.