MMsINC Database Search


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MMsINC code: MMs00089926

Type: Neutral
Formula: C₁₇H₁₂N₄O₄

SMILES:

Oc1c2nc(ccc2ccc1)\C=N\NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N4O4/c22-15-3-1-2-11-4-7-13(19-16(11)15)10-18-20-17(23)12-5-8-14(9-6-12)21(24)25/h1-10,22H,(H,20,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.431 kcal/mol

Physical Properties
Molecular Weight: 336.307 g/mol	logS: -4.70789	SlogP: 2.6125	Reactive groups: 0

Topological Properties
Globularity: 0.000734286	Sterimol/B1: 2.12185	Sterimol/B2: 2.19152	Sterimol/B3: 3.73226
Sterimol/B4: 5.47584	Sterimol/L: 19.7951

Surface and Volume Properties
Accessible surface: 581.841	Positive charged surface: 282.2	Negative charged surface: 294.105	Volume: 295
Hydrophobic surface: 352.992	Hydrophilic surface: 228.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.