MMsINC Database Search


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MMsINC code: MMs00079601

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(C)c1ccc(N2C(O)(c3c(cccc3)C2=O)c2[nH]ccn2)cc1

InChI:

InChI=1/C18H15N3O3/c1-24-13-8-6-12(7-9-13)21-16(22)14-4-2-3-5-15(14)18(21,23)17-19-10-11-20-17/h2-11,23H,1H3,(H,19,20)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8279 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.47902	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0772068	Sterimol/B1: 3.3191	Sterimol/B2: 4.54507	Sterimol/B3: 4.80792
Sterimol/B4: 5.93678	Sterimol/L: 15.8447

Surface and Volume Properties
Accessible surface: 537.792	Positive charged surface: 339.186	Negative charged surface: 198.606	Volume: 294.875
Hydrophobic surface: 417.44	Hydrophilic surface: 120.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.