MMsINC Database Search


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MMsINC code: MMs03323006

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

Oc1ccccc1C1=NCCN=CC1

InChI:

InChI=1/C11H12N2O/c14-11-4-2-1-3-9(11)10-5-6-12-7-8-13-10/h1-4,6,14H,5,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.8 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.58069	SlogP: 1.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0377658	Sterimol/B1: 2.87298	Sterimol/B2: 3.02266	Sterimol/B3: 3.09728
Sterimol/B4: 5.18975	Sterimol/L: 12.2384

Surface and Volume Properties
Accessible surface: 385.666	Positive charged surface: 287.057	Negative charged surface: 98.6093	Volume: 188
Hydrophobic surface: 311.45	Hydrophilic surface: 74.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.