MMsINC Database Search


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MMsINC code: MMs03233674

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CO

InChI:

InChI=1/C9H8N2O3/c12-5-11-9(14)7-4-2-1-3-6(7)8(13)10-11/h1-4,12H,5H2,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4795 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -1.33487	SlogP: -0.263	Reactive groups: 0

Topological Properties
Globularity: 0.0253424	Sterimol/B1: 2.37888	Sterimol/B2: 2.747	Sterimol/B3: 4.24515
Sterimol/B4: 4.56492	Sterimol/L: 11.7448

Surface and Volume Properties
Accessible surface: 364.184	Positive charged surface: 212.658	Negative charged surface: 151.525	Volume: 167.125
Hydrophobic surface: 195.381	Hydrophilic surface: 168.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.