MMsINC Database Search


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MMsINC code: MMs03714505

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(C)c1ccc(N2C(=O)C(CC2=O)c2c3cccnc3[nH]c2)cc1

InChI:

InChI=1/C18H15N3O3/c1-24-12-6-4-11(5-7-12)21-16(22)9-14(18(21)23)15-10-20-17-13(15)3-2-8-19-17/h2-8,10,14H,9H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6836 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.39474	SlogP: 2.6186	Reactive groups: 0

Topological Properties
Globularity: 0.069858	Sterimol/B1: 2.68108	Sterimol/B2: 3.42173	Sterimol/B3: 5.06049
Sterimol/B4: 5.09471	Sterimol/L: 18.0412

Surface and Volume Properties
Accessible surface: 555.037	Positive charged surface: 350.743	Negative charged surface: 199.045	Volume: 297.25
Hydrophobic surface: 416.488	Hydrophilic surface: 138.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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.