MMsINC Database Search


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MMsINC code: MMs00095729

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H14N2O/c1-10-5-6-12(8-11(10)2)14(17)16-13-4-3-7-15-9-13/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5478 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.04457	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0168436	Sterimol/B1: 2.50827	Sterimol/B2: 2.70958	Sterimol/B3: 3.19784
Sterimol/B4: 4.99741	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 462.911	Positive charged surface: 293.733	Negative charged surface: 169.178	Volume: 230.5
Hydrophobic surface: 407.642	Hydrophilic surface: 55.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.