MMsINC Database Search


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MMsINC code: MMs03540321

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1cc2c([nH]cc2C(O)CN)cc1

InChI:

InChI=1/C10H12N2O2/c11-4-10(14)8-5-12-9-2-1-6(13)3-7(8)9/h1-3,5,10,12-14H,4,11H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2882 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.77521	SlogP: 0.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0636431	Sterimol/B1: 2.50762	Sterimol/B2: 3.36356	Sterimol/B3: 4.12346
Sterimol/B4: 4.79998	Sterimol/L: 11.6796

Surface and Volume Properties
Accessible surface: 390.403	Positive charged surface: 250.669	Negative charged surface: 135.024	Volume: 184.375
Hydrophobic surface: 190.902	Hydrophilic surface: 199.501

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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.