MMsINC Database Search


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MMsINC code: MMs03488245

Type: Neutral
Formula: C₁₄H₁₂N₆O₈

SMILES:

o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)C(=O)N\N=C(/C)\c1oc([N+](=O
)[O-])cc1)/C

InChI:

InChI=1/C14H12N6O8/c1-7(9-3-5-11(27-9)19(23)24)15-17-13(21)14(22)18-16-8(2)10-4-6-12(28-10)20(25)26/h3-6H,1-2H3,(H,17,21)(H,18,22)/b15-7-,16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.417 kcal/mol

Physical Properties
Molecular Weight: 392.284 g/mol	logS: -6.2684	SlogP: 1.0696	Reactive groups: 0

Topological Properties
Globularity: 0.0333177	Sterimol/B1: 2.53562	Sterimol/B2: 2.75908	Sterimol/B3: 4.2417
Sterimol/B4: 8.5241	Sterimol/L: 16.5924

Surface and Volume Properties
Accessible surface: 629	Positive charged surface: 276.277	Negative charged surface: 352.723	Volume: 311.125
Hydrophobic surface: 305.629	Hydrophilic surface: 323.371

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.