MMsINC Database Search


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MMsINC code: MMs02631409

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(C)c1cc2nc([nH]c2cc1OC)C=C

InChI:

InChI=1/C11H12N2O2/c1-4-11-12-7-5-9(14-2)10(15-3)6-8(7)13-11/h4-6H,1H2,2-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3968 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.20695	SlogP: 2.2231	Reactive groups: 0

Topological Properties
Globularity: 0.0136166	Sterimol/B1: 1.969	Sterimol/B2: 2.37323	Sterimol/B3: 2.37873
Sterimol/B4: 7.58028	Sterimol/L: 13.2275

Surface and Volume Properties
Accessible surface: 426.069	Positive charged surface: 309.287	Negative charged surface: 116.782	Volume: 198.375
Hydrophobic surface: 326.259	Hydrophilic surface: 99.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.