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MMsINC code: MMs02020245

Type: Neutral
Formula: C₁₄H₁₀N₄O₆

SMILES:

O=C1N(C(Cc2nc[nH]c2)C(O)=O)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C14H10N4O6/c19-12-8-2-1-3-9(18(23)24)11(8)13(20)17(12)10(14(21)22)4-7-5-15-6-16-7/h1-3,5-6,10H,4H2,(H,15,16)(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2516 kcal/mol

Physical Properties
Molecular Weight: 330.256 g/mol	logS: -3.30731	SlogP: 0.60977	Reactive groups: 0

Topological Properties
Globularity: 0.193252	Sterimol/B1: 2.69626	Sterimol/B2: 4.80478	Sterimol/B3: 5.74665
Sterimol/B4: 5.80764	Sterimol/L: 12.5979

Surface and Volume Properties
Accessible surface: 500.729	Positive charged surface: 275.61	Negative charged surface: 225.119	Volume: 263.875
Hydrophobic surface: 242.758	Hydrophilic surface: 257.971

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02020246
IFLAB-ZINC04136635