MMsINC Database Search


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MMsINC code: MMs00043428

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4137 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.91177	SlogP: 1.5759	Reactive groups: 0

Topological Properties
Globularity: 0.018733	Sterimol/B1: 2.48644	Sterimol/B2: 2.52603	Sterimol/B3: 3.69448
Sterimol/B4: 3.99381	Sterimol/L: 14.1145

Surface and Volume Properties
Accessible surface: 392.671	Positive charged surface: 265.508	Negative charged surface: 127.163	Volume: 173.75
Hydrophobic surface: 236.32	Hydrophilic surface: 156.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.