MMsINC Database Search


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MMsINC code: MMs00486106

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2049 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.51733	SlogP: 3.81137	Reactive groups: 0

Topological Properties
Globularity: 0.0279515	Sterimol/B1: 2.56112	Sterimol/B2: 3.08665	Sterimol/B3: 3.72291
Sterimol/B4: 6.88434	Sterimol/L: 20.3411

Surface and Volume Properties
Accessible surface: 615.877	Positive charged surface: 331.572	Negative charged surface: 279.586	Volume: 312.875
Hydrophobic surface: 416.556	Hydrophilic surface: 199.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.