MMsINC Database Search


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MMsINC code: MMs02331531

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)c1ccccc1NCCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4589 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.8421	SlogP: 0.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0194934	Sterimol/B1: 2.37989	Sterimol/B2: 2.52891	Sterimol/B3: 3.31814
Sterimol/B4: 6.48981	Sterimol/L: 11.9599

Surface and Volume Properties
Accessible surface: 384.689	Positive charged surface: 263.585	Negative charged surface: 121.104	Volume: 175.125
Hydrophobic surface: 222.15	Hydrophilic surface: 162.539

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