MMsINC Database Search


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MMsINC code: MMs00114821

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)C

InChI:

InChI=1/C9H10N2O3/c1-6(12)10-11-9(14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,12)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4198 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.46091	SlogP: 0.1731	Reactive groups: 0

Topological Properties
Globularity: 0.00854204	Sterimol/B1: 2.34104	Sterimol/B2: 2.40629	Sterimol/B3: 4.19069
Sterimol/B4: 4.20653	Sterimol/L: 13.4648

Surface and Volume Properties
Accessible surface: 391.575	Positive charged surface: 221.008	Negative charged surface: 170.567	Volume: 177.5
Hydrophobic surface: 247.696	Hydrophilic surface: 143.879

Pharmacophoric Properties
Hydrogen bond donors: 3	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.