MMsINC Database Search


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MMsINC code: MMs03314222

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

Oc1ccccc1C=1NCCCN=1

InChI:

InChI=1/C10H12N2O/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/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)=36.8432 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.61444	SlogP: 1.1321	Reactive groups: 0

Topological Properties
Globularity: 0.0365073	Sterimol/B1: 2.43164	Sterimol/B2: 2.88884	Sterimol/B3: 2.90619
Sterimol/B4: 5.41817	Sterimol/L: 12.1058

Surface and Volume Properties
Accessible surface: 376.962	Positive charged surface: 273.163	Negative charged surface: 103.8	Volume: 177.25
Hydrophobic surface: 299.815	Hydrophilic surface: 77.147

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