MMsINC Database Search


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MMsINC code: MMs02020246

Type: Ionized
Formula: C₁₄H₉N₄O₆-

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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3258 kcal/mol

Physical Properties
Molecular Weight: 329.248 g/mol	logS: -3.56776	SlogP: -0.72493	Reactive groups: 0

Topological Properties
Globularity: 0.220596	Sterimol/B1: 2.55788	Sterimol/B2: 4.8678	Sterimol/B3: 5.33039
Sterimol/B4: 5.94343	Sterimol/L: 12.0543

Surface and Volume Properties
Accessible surface: 500.131	Positive charged surface: 240.988	Negative charged surface: 259.143	Volume: 264.875
Hydrophobic surface: 239.267	Hydrophilic surface: 260.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02020245
IFLAB-ZINC04136635