MMsINC Database Search


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MMsINC code: MMs01731006

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O=C1NC(=O)NC1c1ccccc1

InChI:

InChI=1/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.59504 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.90838	SlogP: 0.6626	Reactive groups: 0

Topological Properties
Globularity: 0.135838	Sterimol/B1: 3.32385	Sterimol/B2: 3.41983	Sterimol/B3: 3.54625
Sterimol/B4: 4.28081	Sterimol/L: 10.8792

Surface and Volume Properties
Accessible surface: 351.935	Positive charged surface: 188.157	Negative charged surface: 163.778	Volume: 159
Hydrophobic surface: 194.486	Hydrophilic surface: 157.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.