MMsINC Database Search


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MMsINC code: MMs01571967

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=[N+](/[O-])\C

InChI:

InChI=1/C11H10N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,14H,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6025 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.19856	SlogP: 1.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0145094	Sterimol/B1: 2.20874	Sterimol/B2: 2.42922	Sterimol/B3: 2.98558
Sterimol/B4: 6.03622	Sterimol/L: 12.6572

Surface and Volume Properties
Accessible surface: 389.233	Positive charged surface: 199.171	Negative charged surface: 184.655	Volume: 190.125
Hydrophobic surface: 293.351	Hydrophilic surface: 95.882

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.