MMsINC Database Search


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MMsINC code: MMs00043886

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ccc(N)cc1C)C

InChI:

InChI=1/C9H12N2O/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2434 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.47568	SlogP: 1.53562	Reactive groups: 0

Topological Properties
Globularity: 0.0248597	Sterimol/B1: 2.09416	Sterimol/B2: 2.45731	Sterimol/B3: 2.49618
Sterimol/B4: 6.53318	Sterimol/L: 11.7495

Surface and Volume Properties
Accessible surface: 369.058	Positive charged surface: 238.497	Negative charged surface: 130.561	Volume: 168.125
Hydrophobic surface: 265.572	Hydrophilic surface: 103.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.