MMsINC Database Search


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MMsINC code: MMs02294253

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(\C=C(/O)\Nc1ncccc1C)C

InChI:

InChI=1/C10H12N2O2/c1-7-4-3-5-11-10(7)12-9(14)6-8(2)13/h3-6,14H,1-2H3,(H,11,12)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0503 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.9695	SlogP: 1.79032	Reactive groups: 1

Topological Properties
Globularity: 0.0125849	Sterimol/B1: 1.969	Sterimol/B2: 2.29793	Sterimol/B3: 2.51305
Sterimol/B4: 6.79106	Sterimol/L: 13.2507

Surface and Volume Properties
Accessible surface: 403.847	Positive charged surface: 266.396	Negative charged surface: 137.451	Volume: 186.5
Hydrophobic surface: 326.613	Hydrophilic surface: 77.234

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02294255 NCID-ZINC01655667	MMs02294257 NCID-ZINC01655667	MMs02294254 NCID-ZINC01655667
MMs02294256 NCID-ZINC01655667