MMsINC Database Search


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MMsINC code: MMs02254739

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

Oc1ccc(NC(=O)NC)cc1

InChI:

InChI=1/C8H10N2O2/c1-9-8(12)10-6-2-4-7(11)5-3-6/h2-5,11H,1H3,(H2,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6168 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.06624	SlogP: 1.1435	Reactive groups: 0

Topological Properties
Globularity: 0.0234459	Sterimol/B1: 2.5433	Sterimol/B2: 2.66825	Sterimol/B3: 3.38717
Sterimol/B4: 4.34051	Sterimol/L: 12.9134

Surface and Volume Properties
Accessible surface: 363.015	Positive charged surface: 257.08	Negative charged surface: 105.934	Volume: 158.875
Hydrophobic surface: 239.605	Hydrophilic surface: 123.41

Pharmacophoric Properties
Hydrogen bond donors: 3	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.