MMsINC Database Search


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MMsINC code: MMs00262937

Type: Neutral
Formula: C₁₇H₁₂N₄O₅

SMILES:

O=C(Nc1cc2c(nccc2)cc1)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c
1

InChI:

InChI=1/C17H12N4O5/c1-10-15(20(23)24)8-12(9-16(10)21(25)26)17(22)19-13-4-5-14-11(7-13)3-2-6-18-14/h2-9H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.523 kcal/mol

Physical Properties
Molecular Weight: 352.306 g/mol	logS: -5.68434	SlogP: 3.61192	Reactive groups: 0

Topological Properties
Globularity: 0.0219215	Sterimol/B1: 2.61416	Sterimol/B2: 3.11307	Sterimol/B3: 5.184
Sterimol/B4: 5.22324	Sterimol/L: 17.1535

Surface and Volume Properties
Accessible surface: 556.014	Positive charged surface: 256.087	Negative charged surface: 295.083	Volume: 294.625
Hydrophobic surface: 354.642	Hydrophilic surface: 201.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.