MMsINC Database Search


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MMsINC code: MMs03258237

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

Oc1c(c2nc([nH]c2cc1C)C)C

InChI:

InChI=1/C10H12N2O/c1-5-4-8-9(6(2)10(5)13)12-7(3)11-8/h4,13H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0784 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.75586	SlogP: 2.19376	Reactive groups: 0

Topological Properties
Globularity: 0.0308462	Sterimol/B1: 2.55239	Sterimol/B2: 2.55655	Sterimol/B3: 2.61592
Sterimol/B4: 6.27076	Sterimol/L: 11.5053

Surface and Volume Properties
Accessible surface: 381.77	Positive charged surface: 255.377	Negative charged surface: 126.393	Volume: 178
Hydrophobic surface: 305.515	Hydrophilic surface: 76.255

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: no related molecules available.