MMsINC Database Search


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MMsINC code: MMs02616773

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)CC(N)Cc1cccnc1

InChI:

InChI=1/C9H12N2O2/c10-8(5-9(12)13)4-7-2-1-3-11-6-7/h1-3,6,8H,4-5,10H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0493 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: 0.26911	SlogP: 0.42607	Reactive groups: 0

Topological Properties
Globularity: 0.101374	Sterimol/B1: 2.52461	Sterimol/B2: 3.35006	Sterimol/B3: 3.42574
Sterimol/B4: 4.7161	Sterimol/L: 13.0313

Surface and Volume Properties
Accessible surface: 380.808	Positive charged surface: 265.354	Negative charged surface: 115.454	Volume: 174.875
Hydrophobic surface: 229.624	Hydrophilic surface: 151.184

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.