MMsINC Database Search


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MMsINC code: MMs03451781

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4503 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.82799	SlogP: 0.22317	Reactive groups: 0

Topological Properties
Globularity: 0.0886816	Sterimol/B1: 2.4209	Sterimol/B2: 3.00247	Sterimol/B3: 3.1628
Sterimol/B4: 5.75277	Sterimol/L: 11.7925

Surface and Volume Properties
Accessible surface: 371.841	Positive charged surface: 230.153	Negative charged surface: 141.688	Volume: 174.625
Hydrophobic surface: 200.245	Hydrophilic surface: 171.596

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