MMsINC Database Search


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MMsINC code: MMs01349781

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

o1c2c(ncnc2Nc2cc(ccc2)C(OC)=O)c2c1cccc2

InChI:

InChI=1/C18H13N3O3/c1-23-18(22)11-5-4-6-12(9-11)21-17-16-15(19-10-20-17)13-7-2-3-8-14(13)24-16/h2-10H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0483 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -5.86186	SlogP: 3.9062	Reactive groups: 0

Topological Properties
Globularity: 0.021471	Sterimol/B1: 2.26084	Sterimol/B2: 2.5056	Sterimol/B3: 3.80926
Sterimol/B4: 7.13961	Sterimol/L: 17.9688

Surface and Volume Properties
Accessible surface: 555.563	Positive charged surface: 363.713	Negative charged surface: 186.55	Volume: 291.375
Hydrophobic surface: 429.405	Hydrophilic surface: 126.158

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.