MMsINC Database Search


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MMsINC code: MMs00448623

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O\N=C\c1nc(ccc1)C

InChI:

InChI=1/C7H8N2O/c1-6-3-2-4-7(9-6)5-8-10/h2-5,10H,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4627 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.41438	SlogP: 1.19812	Reactive groups: 0

Topological Properties
Globularity: 0.0157293	Sterimol/B1: 2.09806	Sterimol/B2: 2.27615	Sterimol/B3: 2.51203
Sterimol/B4: 6.10695	Sterimol/L: 10.5284

Surface and Volume Properties
Accessible surface: 334.655	Positive charged surface: 205.433	Negative charged surface: 129.222	Volume: 135.875
Hydrophobic surface: 219.354	Hydrophilic surface: 115.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.