MMsINC Database Search


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MMsINC code: MMs01074191

Type: Neutral
Formula: C₁₃H₁₁N₇O₄

SMILES:

o1c(ccc1\C=N/n1nnnc1N)-c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H11N7O4/c1-23-8-2-4-10(11(6-8)20(21)22)12-5-3-9(24-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.187 kcal/mol

Physical Properties
Molecular Weight: 329.276 g/mol	logS: -4.54659	SlogP: 1.3143	Reactive groups: 0

Topological Properties
Globularity: 0.16976	Sterimol/B1: 3.70793	Sterimol/B2: 4.35288	Sterimol/B3: 5.24668
Sterimol/B4: 5.66069	Sterimol/L: 14.3294

Surface and Volume Properties
Accessible surface: 505.332	Positive charged surface: 282.51	Negative charged surface: 203.081	Volume: 270.125
Hydrophobic surface: 299.833	Hydrophilic surface: 205.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.