MMsINC Database Search


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MMsINC code: MMs03714503

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9235 kcal/mol

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

Topological Properties
Globularity: 0.0604392	Sterimol/B1: 2.6976	Sterimol/B2: 4.01045	Sterimol/B3: 4.36265
Sterimol/B4: 4.92536	Sterimol/L: 18.3646

Surface and Volume Properties
Accessible surface: 552.455	Positive charged surface: 350.469	Negative charged surface: 196.978	Volume: 294.875
Hydrophobic surface: 412.989	Hydrophilic surface: 139.466

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.