MMsINC Database Search


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MMsINC code: MMs00854136

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)C1N(N=C(C1)C)C(=O)C

InChI:

InChI=1/C12H14N2O2/c1-8-7-12(14(13-8)9(2)15)10-3-5-11(16)6-4-10/h3-6,12,16H,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3596 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.64659	SlogP: 2.1569	Reactive groups: 0

Topological Properties
Globularity: 0.19668	Sterimol/B1: 2.1519	Sterimol/B2: 3.1505	Sterimol/B3: 4.58735
Sterimol/B4: 7.11969	Sterimol/L: 12.2086

Surface and Volume Properties
Accessible surface: 441.859	Positive charged surface: 280.299	Negative charged surface: 161.56	Volume: 216
Hydrophobic surface: 345.433	Hydrophilic surface: 96.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.