MMsINC Database Search


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MMsINC code: MMs00137106

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

OCc1nc2c(n1C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C17H16N2O/c20-13-17-18-15-10-4-5-11-16(15)19(17)12-6-9-14-7-2-1-3-8-14/h1-11,20H,12-13H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5577 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.57515	SlogP: 3.7748	Reactive groups: 0

Topological Properties
Globularity: 0.0941941	Sterimol/B1: 2.63014	Sterimol/B2: 3.15103	Sterimol/B3: 4.69211
Sterimol/B4: 6.73658	Sterimol/L: 14.9506

Surface and Volume Properties
Accessible surface: 518.032	Positive charged surface: 308.274	Negative charged surface: 209.758	Volume: 271.25
Hydrophobic surface: 421.227	Hydrophilic surface: 96.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.