MMsINC Database Search


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MMsINC code: MMs03263843

Type: Neutral
Formula: C₁₃H₉N₄O₄-

SMILES:

O=[N+]([O-])C1=CC(=[N+]([O-])[O-])C=C2N(c3c(N=C12)cccc3)C

InChI:

InChI=1/C13H9N4O4/c1-15-10-5-3-2-4-9(10)14-13-11(15)6-8(16(18)19)7-12(13)17(20)21/h2-7H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.344 kcal/mol

Physical Properties
Molecular Weight: 285.239 g/mol	logS: -5.19214	SlogP: 1.7161	Reactive groups: 1

Topological Properties
Globularity: 0.0062379	Sterimol/B1: 1.969	Sterimol/B2: 2.09746	Sterimol/B3: 2.51289
Sterimol/B4: 8.19864	Sterimol/L: 13.88

Surface and Volume Properties
Accessible surface: 453.124	Positive charged surface: 192.515	Negative charged surface: 260.609	Volume: 237.75
Hydrophobic surface: 267.703	Hydrophilic surface: 185.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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.