MMsINC Database Search


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MMsINC code: MMs02444011

Type: Neutral
Formula: C₁₇H₁₁N₅O₇

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/c1ccccc1C(=O)N\N=C/c1oc([N+](=O)[O
-])cc1

InChI:

InChI=1/C17H11N5O7/c23-17(20-19-10-12-6-8-16(29-12)22(26)27)13-3-1-2-4-14(13)18-9-11-5-7-15(28-11)21(24)25/h1-10H,(H,20,23)/b18-9-,19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.139 kcal/mol

Physical Properties
Molecular Weight: 397.303 g/mol	logS: -7.16901	SlogP: 3.2035	Reactive groups: 0

Topological Properties
Globularity: 0.156907	Sterimol/B1: 2.35877	Sterimol/B2: 3.71938	Sterimol/B3: 6.23671
Sterimol/B4: 6.63926	Sterimol/L: 14.8364

Surface and Volume Properties
Accessible surface: 581.914	Positive charged surface: 283.293	Negative charged surface: 298.621	Volume: 324.5
Hydrophobic surface: 310.412	Hydrophilic surface: 271.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.