MMsINC Database Search


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MMsINC code: MMs03219788

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O=C(C)c1ncc2c(c1)ccnc2

InChI:

InChI=1/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2175 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -1.21167	SlogP: 1.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0102806	Sterimol/B1: 2.37502	Sterimol/B2: 2.37509	Sterimol/B3: 4.05685
Sterimol/B4: 4.06537	Sterimol/L: 12.0916

Surface and Volume Properties
Accessible surface: 351.999	Positive charged surface: 237.804	Negative charged surface: 103.124	Volume: 166.875
Hydrophobic surface: 285.868	Hydrophilic surface: 66.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.