MMsINC Database Search


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MMsINC code: MMs02312654

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O(C)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.74 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.49606	SlogP: 1.6384	Reactive groups: 0

Topological Properties
Globularity: 0.013281	Sterimol/B1: 2.37489	Sterimol/B2: 2.37521	Sterimol/B3: 3.15878
Sterimol/B4: 5.57334	Sterimol/L: 10.9808

Surface and Volume Properties
Accessible surface: 343.623	Positive charged surface: 242.137	Negative charged surface: 95.9507	Volume: 156.125
Hydrophobic surface: 269.536	Hydrophilic surface: 74.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.