MMsINC Database Search


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MMsINC code: MMs00043727

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(Nc1cccnc1)C

InChI:

InChI=1/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8798 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.33619	SlogP: 1.04	Reactive groups: 0

Topological Properties
Globularity: 0.0283416	Sterimol/B1: 2.40406	Sterimol/B2: 2.43845	Sterimol/B3: 3.34875
Sterimol/B4: 4.07316	Sterimol/L: 10.9727

Surface and Volume Properties
Accessible surface: 319.652	Positive charged surface: 221.563	Negative charged surface: 98.0889	Volume: 133.375
Hydrophobic surface: 250.094	Hydrophilic surface: 69.558

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.