MMsINC Database Search


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MMsINC code: MMs02113655

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)CC

InChI:

InChI=1/C10H10N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h3-6H,2H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9613 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.40058	SlogP: 1.87	Reactive groups: 0

Topological Properties
Globularity: 0.0200787	Sterimol/B1: 2.37452	Sterimol/B2: 2.37597	Sterimol/B3: 2.92317
Sterimol/B4: 6.01446	Sterimol/L: 11.8329

Surface and Volume Properties
Accessible surface: 371.738	Positive charged surface: 235.548	Negative charged surface: 136.19	Volume: 172
Hydrophobic surface: 268.935	Hydrophilic surface: 102.803

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.