MMsINC Database Search


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MMsINC code: MMs00447837

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1N(c2c(cccc2)C(N)=C1CC)C

InChI:

InChI=1/C12H14N2O/c1-3-8-11(13)9-6-4-5-7-10(9)14(2)12(8)15/h4-7H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1489 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.39828	SlogP: 1.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0565279	Sterimol/B1: 2.12306	Sterimol/B2: 3.49129	Sterimol/B3: 4.58477
Sterimol/B4: 4.92349	Sterimol/L: 12.2297

Surface and Volume Properties
Accessible surface: 400.569	Positive charged surface: 269.509	Negative charged surface: 131.061	Volume: 202.25
Hydrophobic surface: 308.839	Hydrophilic surface: 91.73

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.