MMsINC Database Search


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MMsINC code: MMs01741043

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

Oc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C9H10N2O/c1-6-10-8-5-7(12)3-4-9(8)11(6)2/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0156 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.32893	SlogP: 1.94652	Reactive groups: 0

Topological Properties
Globularity: 0.026352	Sterimol/B1: 2.06192	Sterimol/B2: 2.50299	Sterimol/B3: 2.60147
Sterimol/B4: 5.18373	Sterimol/L: 11.0959

Surface and Volume Properties
Accessible surface: 358.783	Positive charged surface: 235.156	Negative charged surface: 123.626	Volume: 160.125
Hydrophobic surface: 280.906	Hydrophilic surface: 77.877

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.