MMsINC Database Search


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MMsINC code: MMs02235991

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O1c2c(ccnc2N)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4402 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.8754	SlogP: 0.9861	Reactive groups: 0

Topological Properties
Globularity: 0.015209	Sterimol/B1: 2.37315	Sterimol/B2: 2.37695	Sterimol/B3: 4.06623
Sterimol/B4: 6.01005	Sterimol/L: 10.6548

Surface and Volume Properties
Accessible surface: 347.9	Positive charged surface: 224.104	Negative charged surface: 123.797	Volume: 160.125
Hydrophobic surface: 197.696	Hydrophilic surface: 150.204

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.