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ENAMINE-ZINC00039693

MMsINC code: MMs01222289

Type: Tautomer
Formula: C₈H₉N₃

SMILES:

[nH]1c2c(nc1NC)cccc2

InChI:

InChI=1/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9467 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -2.20278	SlogP: 1.6046	Reactive groups: 0

Topological Properties
Globularity: 0.010788	Sterimol/B1: 2.37504	Sterimol/B2: 2.37507	Sterimol/B3: 3.64376
Sterimol/B4: 4.20561	Sterimol/L: 11.8337

Surface and Volume Properties
Accessible surface: 340.766	Positive charged surface: 234.719	Negative charged surface: 106.047	Volume: 148
Hydrophobic surface: 257.133	Hydrophilic surface: 83.633

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01222288
ENAMINE-ZINC00039693