MMsINC Database Search


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MMsINC code: MMs00485948

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(NCCc1c2c([nH]c1C)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1315 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.7539	SlogP: 3.35699	Reactive groups: 0

Topological Properties
Globularity: 0.0486469	Sterimol/B1: 2.29151	Sterimol/B2: 2.54385	Sterimol/B3: 4.5181
Sterimol/B4: 8.06745	Sterimol/L: 16.876

Surface and Volume Properties
Accessible surface: 574.159	Positive charged surface: 307.529	Negative charged surface: 262.892	Volume: 302.875
Hydrophobic surface: 441.232	Hydrophilic surface: 132.927

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.