MMsINC Database Search


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MMsINC code: MMs02109157

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1cc2ncnc(NCc3cc4OCOc4cc3)c2cc1

InChI:

InChI=1/C16H12ClN3O2/c17-11-2-3-12-13(6-11)19-8-20-16(12)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9568 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -4.69943	SlogP: 3.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0625805	Sterimol/B1: 2.64751	Sterimol/B2: 4.47596	Sterimol/B3: 4.89737
Sterimol/B4: 5.63552	Sterimol/L: 16.3866

Surface and Volume Properties
Accessible surface: 534.029	Positive charged surface: 309.307	Negative charged surface: 219.527	Volume: 275.625
Hydrophobic surface: 396.259	Hydrophilic surface: 137.77

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.