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NCID-ZINC01592494

MMsINC code: MMs02247007

Type: Ionized
Formula: C₁₈H₁₄N₃O₅-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H15N3O5/c22-17(13-6-2-4-8-16(13)21(25)26)20-15(18(23)24)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,15,19H,9H2,(H,20,22)(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4588 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.326 g/mol	logS: -4.6968	SlogP: 1.16707	Reactive groups: 0

Topological Properties
Globularity: 0.0964319	Sterimol/B1: 3.58328	Sterimol/B2: 4.76956	Sterimol/B3: 5.23159
Sterimol/B4: 5.33239	Sterimol/L: 16.4442

Surface and Volume Properties
Accessible surface: 571.612	Positive charged surface: 263.168	Negative charged surface: 304.18	Volume: 313.375
Hydrophobic surface: 365.895	Hydrophilic surface: 205.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02247006
NCID-ZINC01592494