MMsINC Database Search


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MMsINC code: MMs03204389

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

Oc1cc2nc(n(c2cc1)C)N

InChI:

InChI=1/C8H9N3O/c1-11-7-3-2-5(12)4-6(7)10-8(11)9/h2-4,12H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.287 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -1.65926	SlogP: 1.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0167533	Sterimol/B1: 2.04992	Sterimol/B2: 2.42264	Sterimol/B3: 2.5016
Sterimol/B4: 5.25129	Sterimol/L: 10.916

Surface and Volume Properties
Accessible surface: 345.697	Positive charged surface: 238.06	Negative charged surface: 107.638	Volume: 153
Hydrophobic surface: 195.111	Hydrophilic surface: 150.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.