MMsINC Database Search


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MMsINC code: MMs01899303

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O\N=C(/CCc1c2c([nH]c1)cccc2)\C

InChI:

InChI=1/C12H14N2O/c1-9(14-15)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9494 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.74566	SlogP: 2.95057	Reactive groups: 0

Topological Properties
Globularity: 0.0366676	Sterimol/B1: 2.67264	Sterimol/B2: 3.00808	Sterimol/B3: 3.7372
Sterimol/B4: 5.30538	Sterimol/L: 13.1538

Surface and Volume Properties
Accessible surface: 433.1	Positive charged surface: 262.941	Negative charged surface: 165.544	Volume: 207
Hydrophobic surface: 308.599	Hydrophilic surface: 124.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.