MMsINC Database Search


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MMsINC code: MMs00048545

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O(C)c1cc2nc([nH]c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8241 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.84725	SlogP: 1.87992	Reactive groups: 0

Topological Properties
Globularity: 0.0156129	Sterimol/B1: 2.37583	Sterimol/B2: 2.5121	Sterimol/B3: 3.53992
Sterimol/B4: 4.3663	Sterimol/L: 12.7366

Surface and Volume Properties
Accessible surface: 367.412	Positive charged surface: 252.456	Negative charged surface: 114.956	Volume: 160.625
Hydrophobic surface: 307.211	Hydrophilic surface: 60.201

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.