MMsINC Database Search


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MMsINC code: MMs00501098

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O=C1N(C)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C9H8N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h2-4H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4855 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.65561	SlogP: 0.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0103641	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 3.77242
Sterimol/B4: 4.51407	Sterimol/L: 11.4179

Surface and Volume Properties
Accessible surface: 352.395	Positive charged surface: 229.056	Negative charged surface: 123.339	Volume: 161.875
Hydrophobic surface: 204.633	Hydrophilic surface: 147.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.