MMsINC Database Search


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MMsINC code: MMs02348295

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

OCCN\N=C\c1ccncc1

InChI:

InChI=1/C8H11N3O/c12-6-5-10-11-7-8-1-3-9-4-2-8/h1-4,7,10,12H,5-6H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9299 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: 0.27763	SlogP: -0.0026	Reactive groups: 0

Topological Properties
Globularity: 0.019384	Sterimol/B1: 2.51517	Sterimol/B2: 2.53955	Sterimol/B3: 2.80129
Sterimol/B4: 5.17766	Sterimol/L: 13.1059

Surface and Volume Properties
Accessible surface: 386.787	Positive charged surface: 312.268	Negative charged surface: 74.5189	Volume: 165.5
Hydrophobic surface: 281.838	Hydrophilic surface: 104.949

Pharmacophoric Properties
Hydrogen bond donors: 2	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.