MMsINC Database Search


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MMsINC code: MMs01986701

Type: Neutral
Formula: C₁₆H₁₄N₄O₆

SMILES:

O=C(NCCNC(=O)c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H14N4O6/c21-15(11-3-1-5-13(9-11)19(23)24)17-7-8-18-16(22)12-4-2-6-14(10-12)20(25)26/h1-6,9-10H,7-8H2,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6282 kcal/mol

Physical Properties
Molecular Weight: 358.31 g/mol	logS: -5.05194	SlogP: 1.6628	Reactive groups: 0

Topological Properties
Globularity: 0.00284345	Sterimol/B1: 2.37388	Sterimol/B2: 2.37661	Sterimol/B3: 2.55964
Sterimol/B4: 6.26909	Sterimol/L: 21.6475

Surface and Volume Properties
Accessible surface: 601.109	Positive charged surface: 259.585	Negative charged surface: 341.524	Volume: 308.125
Hydrophobic surface: 352.378	Hydrophilic surface: 248.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.