MMsINC Database Search


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MMsINC code: MMs02457209

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

Oc1cc(C(O)=O)c(N=Nc2cc(C)c(cc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C15H13N3O5/c1-8-5-13(14(18(22)23)6-9(8)2)17-16-12-4-3-10(19)7-11(12)15(20)21/h3-7,19H,1-2H3,(H,20,21)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5037 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -4.6232	SlogP: 4.03084	Reactive groups: 0

Topological Properties
Globularity: 0.00741956	Sterimol/B1: 2.21967	Sterimol/B2: 2.51813	Sterimol/B3: 3.299
Sterimol/B4: 8.15086	Sterimol/L: 15.5846

Surface and Volume Properties
Accessible surface: 527.334	Positive charged surface: 274.157	Negative charged surface: 253.177	Volume: 272.625
Hydrophobic surface: 323.478	Hydrophilic surface: 203.856

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

MMs02457210
NCID-ZINC05385223