MMsINC Database Search


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MMsINC code: MMs00255767

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OCCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H12N2O/c13-7-3-6-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.576 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.67066	SlogP: 1.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0356584	Sterimol/B1: 2.48497	Sterimol/B2: 3.42679	Sterimol/B3: 3.49017
Sterimol/B4: 4.35355	Sterimol/L: 13.729

Surface and Volume Properties
Accessible surface: 401.469	Positive charged surface: 275.547	Negative charged surface: 125.922	Volume: 178.125
Hydrophobic surface: 303.229	Hydrophilic surface: 98.24

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.