MMsINC Database Search


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MMsINC code: MMs01871125

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O\N=C/1\CCCCC\1c1ncccc1

InChI:

InChI=1/C11H14N2O/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9,14H,1-2,5,7H2/b13-11-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9206 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.28534	SlogP: 2.5694	Reactive groups: 0

Topological Properties
Globularity: 0.146101	Sterimol/B1: 2.3608	Sterimol/B2: 2.69679	Sterimol/B3: 4.20134
Sterimol/B4: 4.77445	Sterimol/L: 11.9787

Surface and Volume Properties
Accessible surface: 383.433	Positive charged surface: 280.246	Negative charged surface: 103.187	Volume: 190
Hydrophobic surface: 318.954	Hydrophilic surface: 64.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.