MMsINC Database Search


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MMsINC code: MMs03678467

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CCCc2c1cccc2

InChI:

InChI=1/C14H13N3O3/c18-17(19)14-8-7-12(20-14)10-15-16-9-3-5-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,3,5,9H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.906 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.32119	SlogP: 2.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0268943	Sterimol/B1: 2.74608	Sterimol/B2: 2.93237	Sterimol/B3: 3.23822
Sterimol/B4: 7.08357	Sterimol/L: 15.1091

Surface and Volume Properties
Accessible surface: 503.922	Positive charged surface: 273.32	Negative charged surface: 230.602	Volume: 247.125
Hydrophobic surface: 365.644	Hydrophilic surface: 138.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.