MMsINC Database Search


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MMsINC code: MMs01299724

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\n1c2c(nc1)cccc2

InChI:

InChI=1/C14H10N4O2/c19-18(20)12-5-3-4-11(8-12)9-16-17-10-15-13-6-1-2-7-14(13)17/h1-10H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.479 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -4.49596	SlogP: 2.8267	Reactive groups: 0

Topological Properties
Globularity: 3.75084e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10407	Sterimol/B3: 3.9996
Sterimol/B4: 4.77997	Sterimol/L: 16.6711

Surface and Volume Properties
Accessible surface: 486.385	Positive charged surface: 233.192	Negative charged surface: 253.193	Volume: 241.75
Hydrophobic surface: 353.92	Hydrophilic surface: 132.465

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.