MMsINC Database Search


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MMsINC code: MMs01146670

Type: Neutral
Formula: C₁₈H₁₅N₃O₆

SMILES:

O(\N=C(/C=C/c1ccccc1)\CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[
O-])c1

InChI:

InChI=1/C18H15N3O6/c1-2-15(9-8-13-6-4-3-5-7-13)19-27-18(22)14-10-16(20(23)24)12-17(11-14)21(25)26/h3-12H,2H2,1H3/b9-8+,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.888 kcal/mol

Physical Properties
Molecular Weight: 369.333 g/mol	logS: -6.27643	SlogP: 4.1392	Reactive groups: 0

Topological Properties
Globularity: 0.010831	Sterimol/B1: 2.06582	Sterimol/B2: 2.49608	Sterimol/B3: 3.45224
Sterimol/B4: 8.85853	Sterimol/L: 19.0375

Surface and Volume Properties
Accessible surface: 624.27	Positive charged surface: 258.953	Negative charged surface: 365.316	Volume: 325.5
Hydrophobic surface: 392.647	Hydrophilic surface: 231.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.