MMsINC Database Search


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MMsINC code: MMs03790845

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1ncccc1C

InChI:

InChI=1/C9H12N2O2/c1-6-3-2-4-11-8(6)5-7(10)9(12)13/h2-4,7H,5,10H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3142 kcal/mol

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

Topological Properties
Globularity: 0.0813851	Sterimol/B1: 2.28506	Sterimol/B2: 2.87285	Sterimol/B3: 3.09046
Sterimol/B4: 6.22753	Sterimol/L: 11.6675

Surface and Volume Properties
Accessible surface: 373.415	Positive charged surface: 238.759	Negative charged surface: 134.656	Volume: 175.625
Hydrophobic surface: 227.118	Hydrophilic surface: 146.297

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.