MMsINC Database Search


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MMsINC code: MMs02806287

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(CC)c1ccccc1CC(N)=N

InChI:

InChI=1/C10H14N2O/c1-2-13-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.469 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -2.27682	SlogP: 1.56374	Reactive groups: 1

Topological Properties
Globularity: 0.122482	Sterimol/B1: 2.77634	Sterimol/B2: 3.5063	Sterimol/B3: 3.60948
Sterimol/B4: 6.86112	Sterimol/L: 10.3446

Surface and Volume Properties
Accessible surface: 399.069	Positive charged surface: 275.919	Negative charged surface: 123.15	Volume: 184.625
Hydrophobic surface: 266.509	Hydrophilic surface: 132.56

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

MMs02806288
PUBCHEM-ZINC01444873