MMsINC Database Search


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MMsINC code: MMs01334459

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(C(=O)C(N)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H12N2O2/c1-15-11(14)10(12)8-6-13-9-5-3-2-4-7(8)9/h2-6,10,13H,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7302 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.74787	SlogP: 1.4362	Reactive groups: 0

Topological Properties
Globularity: 0.14725	Sterimol/B1: 2.52304	Sterimol/B2: 2.54203	Sterimol/B3: 4.16382
Sterimol/B4: 6.6126	Sterimol/L: 11.3883

Surface and Volume Properties
Accessible surface: 404.149	Positive charged surface: 266.136	Negative charged surface: 133.977	Volume: 197.375
Hydrophobic surface: 276.091	Hydrophilic surface: 128.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.