MMsINC Database Search


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MMsINC code: MMs00071598

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1Nc2c(NC1CC(=O)Nc1cc(ccc1)C(O)=O)cccc2

InChI:

InChI=1/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9106 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.38002	SlogP: 2.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0775464	Sterimol/B1: 2.49153	Sterimol/B2: 2.52877	Sterimol/B3: 4.49399
Sterimol/B4: 7.40801	Sterimol/L: 14.9442

Surface and Volume Properties
Accessible surface: 552.834	Positive charged surface: 317.184	Negative charged surface: 235.649	Volume: 293.125
Hydrophobic surface: 336.012	Hydrophilic surface: 216.822

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs00071599
ASINEX-ZINC00083080