MMsINC Database Search


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MMsINC code: MMs02541153

Type: Neutral
Formula: C₁₁H₁₁N₂O₂-

SMILES:

Oc1c2nc(ccc2ccc1)[CH-]N(O)C

InChI:

InChI=1/C11H11N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,14-15H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6332 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.28982	SlogP: 1.77129	Reactive groups: 0

Topological Properties
Globularity: 0.0336168	Sterimol/B1: 2.4204	Sterimol/B2: 3.14061	Sterimol/B3: 3.3312
Sterimol/B4: 5.77504	Sterimol/L: 12.6631

Surface and Volume Properties
Accessible surface: 401.824	Positive charged surface: 234.487	Negative charged surface: 162.048	Volume: 193.25
Hydrophobic surface: 279.108	Hydrophilic surface: 122.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.