MMsINC Database Search


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MMsINC code: MMs00716836

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\N=C\c1ccccc1

InChI:

InChI=1/C14H11N3O2/c18-17(19)14-8-4-7-13(9-14)11-16-15-10-12-5-2-1-3-6-12/h1-11H/b15-10+,16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8701 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -4.28313	SlogP: 3.0478	Reactive groups: 0

Topological Properties
Globularity: 2.78691e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10384	Sterimol/B3: 3.82412
Sterimol/B4: 4.95838	Sterimol/L: 17.5408

Surface and Volume Properties
Accessible surface: 505.971	Positive charged surface: 254.574	Negative charged surface: 251.398	Volume: 242.125
Hydrophobic surface: 371.676	Hydrophilic surface: 134.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.