MMsINC Database Search


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MMsINC code: MMs01736248

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(CC)c1ccc(N2C(=O)\C(=C\c3[nH]ccc3)\C(=O)NC2=O)cc1

InChI:

InChI=1/C17H15N3O4/c1-2-24-13-7-5-12(6-8-13)20-16(22)14(15(21)19-17(20)23)10-11-4-3-9-18-11/h3-10,18H,2H2,1H3,(H,19,21,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.827 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.5027	SlogP: 2.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0557571	Sterimol/B1: 3.20439	Sterimol/B2: 3.81345	Sterimol/B3: 4.61828
Sterimol/B4: 6.73121	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 554.596	Positive charged surface: 322.758	Negative charged surface: 231.838	Volume: 292.25
Hydrophobic surface: 369.446	Hydrophilic surface: 185.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.