MMsINC Database Search


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MMsINC code: MMs00489813

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

OC1=Nc2c(NC1=O)ccc(C)c2C

InChI:

InChI=1/C10H10N2O2/c1-5-3-4-7-8(6(5)2)12-10(14)9(13)11-7/h3-4H,1-2H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0594 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.49033	SlogP: 1.84354	Reactive groups: 0

Topological Properties
Globularity: 0.0220567	Sterimol/B1: 2.10369	Sterimol/B2: 2.51245	Sterimol/B3: 4.08981
Sterimol/B4: 4.65507	Sterimol/L: 11.3999

Surface and Volume Properties
Accessible surface: 375.747	Positive charged surface: 226.359	Negative charged surface: 149.388	Volume: 176.25
Hydrophobic surface: 229.649	Hydrophilic surface: 146.098

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: no related molecules available.