MMsINC Database Search


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MMsINC code: MMs02327441

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(C(=O)c1c2cc(N)ccc2[nH]c1)CC

InChI:

InChI=1/C11H12N2O2/c1-2-15-11(14)9-6-13-10-4-3-7(12)5-8(9)10/h3-6,13H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5971 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.1046	SlogP: 1.9268	Reactive groups: 0

Topological Properties
Globularity: 0.0103152	Sterimol/B1: 2.378	Sterimol/B2: 2.38129	Sterimol/B3: 4.21018
Sterimol/B4: 4.83249	Sterimol/L: 13.8788

Surface and Volume Properties
Accessible surface: 425.579	Positive charged surface: 274.065	Negative charged surface: 145.833	Volume: 197.25
Hydrophobic surface: 256.571	Hydrophilic surface: 169.008

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.