MMsINC Database Search


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MMsINC code: MMs02222225

Type: Ionized
Formula: C₁₅H₁₃N₄O₄-

SMILES:

O=C([O-])c1ccc(N=NN(Cc2ccc([N+](=O)[O-])cc2)C)cc1

InChI:

InChI=1/C15H14N4O4/c1-18(10-11-2-8-14(9-3-11)19(22)23)17-16-13-6-4-12(5-7-13)15(20)21/h2-9H,10H2,1H3,(H,20,21)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9135 kcal/mol

Physical Properties
Molecular Weight: 313.293 g/mol	logS: -4.01467	SlogP: 2.3554	Reactive groups: 0

Topological Properties
Globularity: 0.0439947	Sterimol/B1: 2.15001	Sterimol/B2: 2.25976	Sterimol/B3: 4.66036
Sterimol/B4: 7.88418	Sterimol/L: 17.4431

Surface and Volume Properties
Accessible surface: 549.107	Positive charged surface: 273.602	Negative charged surface: 275.505	Volume: 280.875
Hydrophobic surface: 368.539	Hydrophilic surface: 180.568

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:

MMs02222224
NCID-ZINC01559458