MMsINC Database Search


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MMsINC code: MMs00592576

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1NC(=O)N(C=C1C)Cc1ccccc1C

InChI:

InChI=1/C13H14N2O2/c1-9-5-3-4-6-11(9)8-15-7-10(2)12(16)14-13(15)17/h3-7H,8H2,1-2H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9725 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.56583	SlogP: 2.21702	Reactive groups: 0

Topological Properties
Globularity: 0.167979	Sterimol/B1: 2.03849	Sterimol/B2: 3.23115	Sterimol/B3: 4.62682
Sterimol/B4: 6.35228	Sterimol/L: 12.4302

Surface and Volume Properties
Accessible surface: 438.384	Positive charged surface: 255.042	Negative charged surface: 183.342	Volume: 223.25
Hydrophobic surface: 323.148	Hydrophilic surface: 115.236

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.