MMsINC Database Search


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MMsINC code: MMs03215276

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O[N+]1(C)C(CC[CH-]1)c1cccnc1

InChI:

InChI=1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10,13H,3,5H2,1H3/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5017 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: 0.00874	SlogP: 2.00959	Reactive groups: 0

Topological Properties
Globularity: 0.278349	Sterimol/B1: 2.2795	Sterimol/B2: 3.47996	Sterimol/B3: 3.80865
Sterimol/B4: 5.64389	Sterimol/L: 10.8706

Surface and Volume Properties
Accessible surface: 371.001	Positive charged surface: 295.903	Negative charged surface: 75.0981	Volume: 185
Hydrophobic surface: 294.112	Hydrophilic surface: 76.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.