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MMsINC code: MMs02796142

Type: Neutral
Formula: C₁₅H₁₀N₄O₄

SMILES:

OC(=O)c1cc2ncnc(Nc3cc([N+](=O)[O-])ccc3)c2cc1

InChI:

InChI=1/C15H10N4O4/c20-15(21)9-4-5-12-13(6-9)16-8-17-14(12)18-10-2-1-3-11(7-10)19(22)23/h1-8H,(H,20,21)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2996 kcal/mol

Physical Properties
Molecular Weight: 310.269 g/mol	logS: -4.82563	SlogP: 2.9798	Reactive groups: 0

Topological Properties
Globularity: 0.0177462	Sterimol/B1: 2.097	Sterimol/B2: 3.60667	Sterimol/B3: 3.79075
Sterimol/B4: 6.01883	Sterimol/L: 16.889

Surface and Volume Properties
Accessible surface: 516.026	Positive charged surface: 256.776	Negative charged surface: 253.419	Volume: 261.375
Hydrophobic surface: 262.408	Hydrophilic surface: 253.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02796143
PUBCHEM-ZINC01293271