MMsINC Database Search


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MMsINC code: MMs00263543

Type: Neutral
Formula: C₁₃H₈N₄O₆

SMILES:

o1c(nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)-c1ccoc1C

InChI:

InChI=1/C13H8N4O6/c1-7-11(2-3-22-7)13-15-14-12(23-13)8-4-9(16(18)19)6-10(5-8)17(20)21/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6849 kcal/mol

Physical Properties
Molecular Weight: 316.229 g/mol	logS: -7.53007	SlogP: 3.12142	Reactive groups: 0

Topological Properties
Globularity: 0.00339649	Sterimol/B1: 2.10324	Sterimol/B2: 2.51198	Sterimol/B3: 3.34949
Sterimol/B4: 7.23617	Sterimol/L: 15.0951

Surface and Volume Properties
Accessible surface: 514.717	Positive charged surface: 179.191	Negative charged surface: 335.526	Volume: 251.875
Hydrophobic surface: 283.155	Hydrophilic surface: 231.562

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.