MMsINC Database Search


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MMsINC code: MMs03785215

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)NC(N)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.283 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.82906	SlogP: 0.78147	Reactive groups: 0

Topological Properties
Globularity: 0.0831456	Sterimol/B1: 2.65196	Sterimol/B2: 3.51085	Sterimol/B3: 3.58936
Sterimol/B4: 3.89819	Sterimol/L: 12.9981

Surface and Volume Properties
Accessible surface: 387.715	Positive charged surface: 238.65	Negative charged surface: 149.065	Volume: 174.875
Hydrophobic surface: 219.936	Hydrophilic surface: 167.779

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.