MMsINC Database Search


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MMsINC code: MMs01609912

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(NC)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.473 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.7643	SlogP: 1.84647	Reactive groups: 0

Topological Properties
Globularity: 0.0517853	Sterimol/B1: 2.69529	Sterimol/B2: 3.38928	Sterimol/B3: 4.05225
Sterimol/B4: 5.1651	Sterimol/L: 13.906

Surface and Volume Properties
Accessible surface: 431.673	Positive charged surface: 298.373	Negative charged surface: 129.294	Volume: 207.875
Hydrophobic surface: 329.326	Hydrophilic surface: 102.347

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.