MMsINC Database Search


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MMsINC code: MMs02364228

Type: Neutral
Formula: C₈H₉N₃

SMILES:

n1c2c(ncc1)n(cc2C)C

InChI:

InChI=1/C8H9N3/c1-6-5-11(2)8-7(6)9-3-4-10-8/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7383 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -0.8914	SlogP: 1.63592	Reactive groups: 0

Topological Properties
Globularity: 0.0392398	Sterimol/B1: 2.28199	Sterimol/B2: 2.5118	Sterimol/B3: 2.5161
Sterimol/B4: 6.82097	Sterimol/L: 9.79085

Surface and Volume Properties
Accessible surface: 342.528	Positive charged surface: 273.661	Negative charged surface: 68.8675	Volume: 150.25
Hydrophobic surface: 293.763	Hydrophilic surface: 48.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.