MMsINC Database Search


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MMsINC code: MMs00180508

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C(Nc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C17H14N4O3/c1-20-15(13-8-5-9-14(10-13)21(23)24)11-18-17(20)19-16(22)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6922 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -5.64025	SlogP: 3.6068	Reactive groups: 0

Topological Properties
Globularity: 0.00594465	Sterimol/B1: 2.2992	Sterimol/B2: 2.40699	Sterimol/B3: 2.62832
Sterimol/B4: 6.31936	Sterimol/L: 18.862

Surface and Volume Properties
Accessible surface: 550.625	Positive charged surface: 291.238	Negative charged surface: 259.387	Volume: 292.125
Hydrophobic surface: 405.953	Hydrophilic surface: 144.672

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.