MMsINC Database Search


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MMsINC code: MMs01320456

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(NNC=1C=C(CC=1)C)c1ccccc1

InChI:

InChI=1/C13H14N2O/c1-10-7-8-12(9-10)14-15-13(16)11-5-3-2-4-6-11/h2-6,8-9,14H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6134 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.66665	SlogP: 2.1549	Reactive groups: 0

Topological Properties
Globularity: 0.00682361	Sterimol/B1: 2.37541	Sterimol/B2: 2.38758	Sterimol/B3: 3.95939
Sterimol/B4: 4.28923	Sterimol/L: 15.489

Surface and Volume Properties
Accessible surface: 454.617	Positive charged surface: 268.495	Negative charged surface: 186.121	Volume: 220.875
Hydrophobic surface: 367.331	Hydrophilic surface: 87.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.