MMsINC Database Search


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MMsINC code: MMs03345877

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1cc([N+](=O)[O-])ccc1C)C

InChI:

InChI=1/C14H13N3O3/c1-9-3-6-14(18)13(7-9)16-15-12-8-11(17(19)20)5-4-10(12)2/h3-8,18H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3498 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.34035	SlogP: 4.33264	Reactive groups: 0

Topological Properties
Globularity: 0.00954135	Sterimol/B1: 2.11808	Sterimol/B2: 2.50506	Sterimol/B3: 3.24574
Sterimol/B4: 6.86981	Sterimol/L: 14.5467

Surface and Volume Properties
Accessible surface: 503.607	Positive charged surface: 249.964	Negative charged surface: 253.643	Volume: 249
Hydrophobic surface: 376.096	Hydrophilic surface: 127.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.