MMsINC Database Search


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MMsINC code: MMs02208740

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

Oc1cc(NC(=O)C(=O)NC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8897 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.39759	SlogP: 0.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0215136	Sterimol/B1: 2.50406	Sterimol/B2: 2.56348	Sterimol/B3: 3.98847
Sterimol/B4: 4.26551	Sterimol/L: 13.4215

Surface and Volume Properties
Accessible surface: 399.326	Positive charged surface: 266.292	Negative charged surface: 133.034	Volume: 177.5
Hydrophobic surface: 241.049	Hydrophilic surface: 158.277

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.