MMsINC Database Search


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MMsINC code: MMs03281182

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O(CC)c1c2nc[nH]c2ccc1

InChI:

InChI=1/C9H10N2O/c1-2-12-8-5-3-4-7-9(8)11-6-10-7/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)=36.9076 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -2.18217	SlogP: 1.9616	Reactive groups: 0

Topological Properties
Globularity: 0.0201336	Sterimol/B1: 2.37666	Sterimol/B2: 2.37813	Sterimol/B3: 3.69537
Sterimol/B4: 5.51485	Sterimol/L: 11.6813

Surface and Volume Properties
Accessible surface: 363.901	Positive charged surface: 256.189	Negative charged surface: 107.711	Volume: 161
Hydrophobic surface: 281.179	Hydrophilic surface: 82.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.