MMsINC Database Search


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MMsINC code: MMs02901879

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NCCC)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1482 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.80185	SlogP: 1.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0188859	Sterimol/B1: 2.37564	Sterimol/B2: 2.37626	Sterimol/B3: 3.50023
Sterimol/B4: 3.76737	Sterimol/L: 13.3886

Surface and Volume Properties
Accessible surface: 379.75	Positive charged surface: 274.64	Negative charged surface: 105.11	Volume: 172.75
Hydrophobic surface: 298.371	Hydrophilic surface: 81.379

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