MMsINC Database Search


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MMsINC code: MMs00048851

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0839 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.98837	SlogP: 1.19567	Reactive groups: 0

Topological Properties
Globularity: 0.0687416	Sterimol/B1: 2.53514	Sterimol/B2: 2.74391	Sterimol/B3: 3.50025
Sterimol/B4: 6.14455	Sterimol/L: 11.5533

Surface and Volume Properties
Accessible surface: 371.502	Positive charged surface: 226.602	Negative charged surface: 141.29	Volume: 170.125
Hydrophobic surface: 222.933	Hydrophilic surface: 148.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.