MMsINC Database Search


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MMsINC code: MMs02339088

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

o1c(-c2ccccc2)c(nc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C16H11N3O5/c1-10-15(11-5-3-2-4-6-11)24-16(17-10)12-7-13(18(20)21)9-14(8-12)19(22)23/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3955 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -7.1741	SlogP: 4.13342	Reactive groups: 0

Topological Properties
Globularity: 0.0250871	Sterimol/B1: 2.30911	Sterimol/B2: 2.61601	Sterimol/B3: 3.2658
Sterimol/B4: 8.41017	Sterimol/L: 16.3645

Surface and Volume Properties
Accessible surface: 542.389	Positive charged surface: 231.374	Negative charged surface: 311.015	Volume: 279.25
Hydrophobic surface: 355.505	Hydrophilic surface: 186.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.