MMsINC Database Search


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MMsINC code: MMs03641761

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1ncc(cc1)C

InChI:

InChI=1/C9H12N2O2/c1-6-2-3-7(11-5-6)4-8(10)9(12)13/h2-3,5,8H,4,10H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2877 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.16236	SlogP: 0.34439	Reactive groups: 0

Topological Properties
Globularity: 0.0925913	Sterimol/B1: 3.31735	Sterimol/B2: 3.43643	Sterimol/B3: 3.4636
Sterimol/B4: 4.15819	Sterimol/L: 12.6636

Surface and Volume Properties
Accessible surface: 391.879	Positive charged surface: 264.505	Negative charged surface: 127.373	Volume: 176.125
Hydrophobic surface: 240.155	Hydrophilic surface: 151.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.