MMsINC Database Search


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MMsINC code: MMs02199422

Type: Neutral
Formula: C₁₅H₁₄N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C15H14N4O6/c1-24-11-4-2-3-10(7-11)15(21)16-9-13(20)18-17-8-12-5-6-14(25-12)19(22)23/h2-8H,9H2,1H3,(H,16,21)(H,18,20)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.666 kcal/mol

Physical Properties
Molecular Weight: 346.299 g/mol	logS: -4.61416	SlogP: 1.0765	Reactive groups: 0

Topological Properties
Globularity: 0.00254307	Sterimol/B1: 2.37525	Sterimol/B2: 2.37528	Sterimol/B3: 4.57773
Sterimol/B4: 5.0937	Sterimol/L: 21.5967

Surface and Volume Properties
Accessible surface: 624.309	Positive charged surface: 346.909	Negative charged surface: 277.401	Volume: 298
Hydrophobic surface: 359.693	Hydrophilic surface: 264.616

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.