MMsINC Database Search


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MMsINC code: MMs01074219

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1cc2Cc3cc(N)ccc3-c2cc1

InChI:

InChI=1/C13H10N2O2/c14-10-1-3-12-8(6-10)5-9-7-11(15(16)17)2-4-13(9)12/h1-4,6-7H,5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8035 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -4.79325	SlogP: 2.74817	Reactive groups: 0

Topological Properties
Globularity: 0.00575007	Sterimol/B1: 2.37747	Sterimol/B2: 2.38064	Sterimol/B3: 2.78069
Sterimol/B4: 5.11149	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 419.14	Positive charged surface: 210.615	Negative charged surface: 196.723	Volume: 206.5
Hydrophobic surface: 275.51	Hydrophilic surface: 143.63

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