MMsINC Database Search


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MMsINC code: MMs02215274

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(NCC)c1cccnc1

InChI:

InChI=1/C8H10N2O/c1-2-10-8(11)7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1323 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.60008	SlogP: 0.8313	Reactive groups: 0

Topological Properties
Globularity: 0.0184458	Sterimol/B1: 2.37574	Sterimol/B2: 2.37635	Sterimol/B3: 3.00482
Sterimol/B4: 4.30447	Sterimol/L: 12.2363

Surface and Volume Properties
Accessible surface: 350.747	Positive charged surface: 250.414	Negative charged surface: 100.333	Volume: 153.5
Hydrophobic surface: 268.862	Hydrophilic surface: 81.885

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.