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MMsINC code: MMs02350854

Type: Neutral
Formula: C₁₆H₁₄N₄O₈

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)NCCNC(=O)c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C16H14N4O8/c21-13-9(3-1-5-11(13)19(25)26)15(23)17-7-8-18-16(24)10-4-2-6-12(14(10)22)20(27)28/h1-6,21-22H,7-8H2,(H,17,23)(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.236 kcal/mol

Physical Properties
Molecular Weight: 390.308 g/mol	logS: -4.32804	SlogP: 1.074	Reactive groups: 0

Topological Properties
Globularity: 0.00395233	Sterimol/B1: 2.37499	Sterimol/B2: 2.37595	Sterimol/B3: 2.56179
Sterimol/B4: 6.59413	Sterimol/L: 21.6951

Surface and Volume Properties
Accessible surface: 613.32	Positive charged surface: 301.498	Negative charged surface: 311.823	Volume: 317.25
Hydrophobic surface: 319.437	Hydrophilic surface: 293.883

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.