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MMsINC code: MMs01894853

Type: Neutral
Formula: C₁₇H₁₂N₄O₃

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H12N4O3/c1-24-16-7-6-11(9-15(16)21(22)23)8-12(10-18)17-19-13-4-2-3-5-14(13)20-17/h2-9H,1H3,(H,19,20)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.629 kcal/mol

Physical Properties
Molecular Weight: 320.308 g/mol	logS: -5.11125	SlogP: 3.54388	Reactive groups: 0

Topological Properties
Globularity: 0.0145247	Sterimol/B1: 2.48471	Sterimol/B2: 3.20319	Sterimol/B3: 3.48155
Sterimol/B4: 6.73981	Sterimol/L: 17.9085

Surface and Volume Properties
Accessible surface: 547.882	Positive charged surface: 292.962	Negative charged surface: 254.92	Volume: 286.25
Hydrophobic surface: 377.751	Hydrophilic surface: 170.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.