MMsINC Database Search


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MMsINC code: MMs02106210

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(\C=C\N(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-9,14H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6871 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.15015	SlogP: 2.4259	Reactive groups: 1

Topological Properties
Globularity: 0.00773412	Sterimol/B1: 2.51395	Sterimol/B2: 2.51669	Sterimol/B3: 2.97106
Sterimol/B4: 5.32282	Sterimol/L: 15.0478

Surface and Volume Properties
Accessible surface: 453.089	Positive charged surface: 292.35	Negative charged surface: 155.121	Volume: 223.125
Hydrophobic surface: 374.279	Hydrophilic surface: 78.81

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