MMsINC Database Search


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MMsINC code: MMs02494411

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccc(O)cc1C1=NCCC1

InChI:

InChI=1/C10H11NO2/c12-7-3-4-10(13)8(6-7)9-2-1-5-11-9/h3-4,6,12-13H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1831 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.29319	SlogP: 1.6807	Reactive groups: 0

Topological Properties
Globularity: 0.037893	Sterimol/B1: 2.72765	Sterimol/B2: 2.80251	Sterimol/B3: 4.05611
Sterimol/B4: 4.14194	Sterimol/L: 11.2953

Surface and Volume Properties
Accessible surface: 375.271	Positive charged surface: 266.377	Negative charged surface: 108.894	Volume: 173.75
Hydrophobic surface: 268.671	Hydrophilic surface: 106.6

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.