MMsINC Database Search


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MMsINC code: MMs02888651

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

Oc1c2c([nH]c1\C=N\CCO)cccc2

InChI:

InChI=1/C11H12N2O2/c14-6-5-12-7-10-11(15)8-3-1-2-4-9(8)13-10/h1-4,7,13-15H,5-6H2/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.391 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.36409	SlogP: 1.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0340814	Sterimol/B1: 2.85308	Sterimol/B2: 2.94954	Sterimol/B3: 3.16104
Sterimol/B4: 4.86232	Sterimol/L: 14.0898

Surface and Volume Properties
Accessible surface: 434.694	Positive charged surface: 301.304	Negative charged surface: 127.547	Volume: 196.875
Hydrophobic surface: 296.128	Hydrophilic surface: 138.566

Pharmacophoric Properties
Hydrogen bond donors: 3	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.