MMsINC Database Search


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MMsINC code: MMs02408289

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

Oc1ccc(N=Nc2ccc(cc2[N+](=O)[O-])C)cc1C(O)=O

InChI:

InChI=1/C14H11N3O5/c1-8-2-4-11(12(6-8)17(21)22)16-15-9-3-5-13(18)10(7-9)14(19)20/h2-7,18H,1H3,(H,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5356 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -4.14928	SlogP: 3.72242	Reactive groups: 0

Topological Properties
Globularity: 0.00411439	Sterimol/B1: 2.22476	Sterimol/B2: 2.51671	Sterimol/B3: 3.67616
Sterimol/B4: 6.26455	Sterimol/L: 16.081

Surface and Volume Properties
Accessible surface: 512.942	Positive charged surface: 257.292	Negative charged surface: 255.65	Volume: 257.75
Hydrophobic surface: 312.422	Hydrophilic surface: 200.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02408290
NCID-ZINC04803975