MMsINC Database Search


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MMsINC code: MMs02096771

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1ccccc1Nc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C16H14ClN3O2/c1-21-14-7-10-13(8-15(14)22-2)18-9-19-16(10)20-12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.398 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -4.90105	SlogP: 4.044	Reactive groups: 0

Topological Properties
Globularity: 0.0160761	Sterimol/B1: 2.37048	Sterimol/B2: 2.41771	Sterimol/B3: 3.30086
Sterimol/B4: 8.73641	Sterimol/L: 16.3751

Surface and Volume Properties
Accessible surface: 534.467	Positive charged surface: 346.75	Negative charged surface: 181.461	Volume: 284.75
Hydrophobic surface: 451.345	Hydrophilic surface: 83.122

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.