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MMsINC code: MMs02826256

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N)CC(CN)c1ccccc1

InChI:

InChI=1/C10H14N2O/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3642 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.14631	SlogP: 0.6043	Reactive groups: 0

Topological Properties
Globularity: 0.191335	Sterimol/B1: 2.87026	Sterimol/B2: 3.47855	Sterimol/B3: 3.73175
Sterimol/B4: 5.44672	Sterimol/L: 12.1517

Surface and Volume Properties
Accessible surface: 392.018	Positive charged surface: 265.726	Negative charged surface: 126.292	Volume: 183.25
Hydrophobic surface: 231.871	Hydrophilic surface: 160.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02826257
PUBCHEM-ZINC01852212