MMsINC Database Search


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MMsINC code: MMs02677864

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1c2c([nH]cc2)ccc1)C

InChI:

InChI=1/C10H10N2O/c1-7(13)12-10-4-2-3-9-8(10)5-6-11-9/h2-6,11H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3189 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.88423	SlogP: 2.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0221147	Sterimol/B1: 2.32954	Sterimol/B2: 2.5244	Sterimol/B3: 3.87482
Sterimol/B4: 5.4385	Sterimol/L: 11.5476

Surface and Volume Properties
Accessible surface: 370.032	Positive charged surface: 211.591	Negative charged surface: 151.828	Volume: 171.5
Hydrophobic surface: 272.189	Hydrophilic surface: 97.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.