MMsINC Database Search


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MMsINC code: MMs03216371

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

O=C=Nc1cc(N)ccc1C

InChI:

InChI=1/C8H8N2O/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3772 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.19654	SlogP: 1.54452	Reactive groups: 1

Topological Properties
Globularity: 0.0193983	Sterimol/B1: 2.10188	Sterimol/B2: 2.51218	Sterimol/B3: 3.49096
Sterimol/B4: 6.41519	Sterimol/L: 9.59966

Surface and Volume Properties
Accessible surface: 336.545	Positive charged surface: 205.859	Negative charged surface: 130.686	Volume: 144.25
Hydrophobic surface: 189.275	Hydrophilic surface: 147.27

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.