MMsINC Database Search


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MMsINC code: MMs02365543

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC(=O)c1ccccc1\C=N\N(C)C

InChI:

InChI=1/C10H12N2O2/c1-12(2)11-7-8-5-3-4-6-9(8)10(13)14/h3-7H,1-2H3,(H,13,14)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2953 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.22803	SlogP: 1.2803	Reactive groups: 0

Topological Properties
Globularity: 0.0155888	Sterimol/B1: 2.41623	Sterimol/B2: 2.73983	Sterimol/B3: 3.82728
Sterimol/B4: 6.02085	Sterimol/L: 12.261

Surface and Volume Properties
Accessible surface: 413.057	Positive charged surface: 303.34	Negative charged surface: 109.717	Volume: 190.875
Hydrophobic surface: 311.154	Hydrophilic surface: 101.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02365544
NCID-ZINC01757736