MMsINC Database Search


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MMsINC code: MMs02285520

Type: Ionized
Formula: C₁₃H₆N₃O₄-

SMILES:

O=C([O-])c1c2nc3c(cc2c([N+](=O)[O-])cc1)cncc3

InChI:

InChI=1/C13H7N3O4/c17-13(18)8-1-2-11(16(19)20)9-5-7-6-14-4-3-10(7)15-12(8)9/h1-6H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7844 kcal/mol

Physical Properties
Molecular Weight: 268.208 g/mol	logS: -3.58204	SlogP: 1.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0240009	Sterimol/B1: 2.94314	Sterimol/B2: 2.94612	Sterimol/B3: 4.43773
Sterimol/B4: 6.03428	Sterimol/L: 12.2724

Surface and Volume Properties
Accessible surface: 439.343	Positive charged surface: 188.591	Negative charged surface: 240.372	Volume: 221.875
Hydrophobic surface: 236.216	Hydrophilic surface: 203.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02285519
NCID-ZINC01644348