MMsINC Database Search


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MMsINC code: MMs01581398

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O\N=C\1/CCn2c/1ccc2

InChI:

InChI=1/C7H8N2O/c10-8-6-3-5-9-4-1-2-7(6)9/h1-2,4,10H,3,5H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6819 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.02592	SlogP: 1.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0400507	Sterimol/B1: 2.37858	Sterimol/B2: 2.38154	Sterimol/B3: 3.17761
Sterimol/B4: 4.76831	Sterimol/L: 10.2771

Surface and Volume Properties
Accessible surface: 319.518	Positive charged surface: 198.264	Negative charged surface: 121.254	Volume: 132.25
Hydrophobic surface: 205.766	Hydrophilic surface: 113.752

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.