MMsINC Database Search


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MMsINC code: MMs02840187

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(C(=O)N(C)C)c1ccccc1N

InChI:

InChI=1/C9H12N2O2/c1-11(2)9(12)13-8-6-4-3-5-7(8)10/h3-6H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.575 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.18715	SlogP: 1.3292	Reactive groups: 0

Topological Properties
Globularity: 0.115874	Sterimol/B1: 2.38966	Sterimol/B2: 4.00827	Sterimol/B3: 4.26648
Sterimol/B4: 4.67019	Sterimol/L: 12.0825

Surface and Volume Properties
Accessible surface: 389.246	Positive charged surface: 290.439	Negative charged surface: 98.807	Volume: 178.125
Hydrophobic surface: 314.405	Hydrophilic surface: 74.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.