MMsINC Database Search


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MMsINC code: MMs01516824

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(CC)c1ccc(NC(=O)CN2N=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H16N4O3/c1-2-24-13-9-7-12(8-10-13)18-16(22)11-21-17(23)14-5-3-4-6-15(14)19-20-21/h3-10H,2,11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8633 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.12874	SlogP: 3.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0510602	Sterimol/B1: 2.48266	Sterimol/B2: 3.81625	Sterimol/B3: 4.02723
Sterimol/B4: 5.85475	Sterimol/L: 19.164

Surface and Volume Properties
Accessible surface: 587.272	Positive charged surface: 344.083	Negative charged surface: 243.189	Volume: 298.875
Hydrophobic surface: 478.488	Hydrophilic surface: 108.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.