MMsINC Database Search


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MMsINC code: MMs03520041

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

Oc1cc2c3c([nH]c2cc1)C(NCC3)C

InChI:

InChI=1/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1908 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.71733	SlogP: 2.17567	Reactive groups: 0

Topological Properties
Globularity: 0.0531699	Sterimol/B1: 2.53337	Sterimol/B2: 2.58765	Sterimol/B3: 3.4213
Sterimol/B4: 5.99799	Sterimol/L: 12.0071

Surface and Volume Properties
Accessible surface: 403.305	Positive charged surface: 283.498	Negative charged surface: 114.659	Volume: 200.5
Hydrophobic surface: 289.206	Hydrophilic surface: 114.099

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03520042
PUBCHEM-ZINC06067123