MMsINC Database Search


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MMsINC code: MMs00042413

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C1NC=Nc2c1cc(cc2)C

InChI:

InChI=1/C9H8N2O/c1-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5226 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.56165	SlogP: 1.39822	Reactive groups: 0

Topological Properties
Globularity: 0.0130885	Sterimol/B1: 2.10378	Sterimol/B2: 2.51224	Sterimol/B3: 3.68075
Sterimol/B4: 4.97692	Sterimol/L: 10.9049

Surface and Volume Properties
Accessible surface: 337.96	Positive charged surface: 213.253	Negative charged surface: 124.707	Volume: 151.875
Hydrophobic surface: 220.217	Hydrophilic surface: 117.743

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.