MMsINC Database Search


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MMsINC code: MMs01691587

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄O

SMILES:

Clc1cc(NC(=O)NCc2nc3c(n2C)cccc3)ccc1Cl

InChI:

InChI=1/C16H14Cl2N4O/c1-22-14-5-3-2-4-13(14)21-15(22)9-19-16(23)20-10-6-7-11(17)12(18)8-10/h2-8H,9H2,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9543 kcal/mol

Physical Properties
Molecular Weight: 349.221 g/mol	logS: -4.8102	SlogP: 4.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0401047	Sterimol/B1: 2.10145	Sterimol/B2: 2.48982	Sterimol/B3: 4.28637
Sterimol/B4: 6.73629	Sterimol/L: 19.0621

Surface and Volume Properties
Accessible surface: 588.715	Positive charged surface: 304.595	Negative charged surface: 284.12	Volume: 303.25
Hydrophobic surface: 494.848	Hydrophilic surface: 93.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.