MMsINC Database Search


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MMsINC code: MMs02644940

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O(c1ccccc1C)c1nc(cc(n1)C)C

InChI:

InChI=1/C13H14N2O/c1-9-6-4-5-7-12(9)16-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3075 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.45944	SlogP: 3.19416	Reactive groups: 0

Topological Properties
Globularity: 0.180517	Sterimol/B1: 2.17306	Sterimol/B2: 2.28831	Sterimol/B3: 5.86468
Sterimol/B4: 6.2866	Sterimol/L: 13.1031

Surface and Volume Properties
Accessible surface: 448.778	Positive charged surface: 277.002	Negative charged surface: 171.776	Volume: 221.375
Hydrophobic surface: 429.92	Hydrophilic surface: 18.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.