MMsINC Database Search


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MMsINC code: MMs01421862

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8805 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.47373	SlogP: 2.9739	Reactive groups: 0

Topological Properties
Globularity: 0.0157977	Sterimol/B1: 2.097	Sterimol/B2: 2.49833	Sterimol/B3: 3.72165
Sterimol/B4: 6.12518	Sterimol/L: 18.7037

Surface and Volume Properties
Accessible surface: 557.055	Positive charged surface: 291.582	Negative charged surface: 265.473	Volume: 291
Hydrophobic surface: 400.934	Hydrophilic surface: 156.121

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