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NCID-ZINC01712722

MMsINC code: MMs02339446

Type: Neutral
Formula: C₉H₉N₄-

SMILES:

n1nn[n-]c1CCc1ccccc1

InChI:

InChI=1/C9H9N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-5H,6-7H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7827 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.199 g/mol	logS: -1.05607	SlogP: 0.61394	Reactive groups: 0

Topological Properties
Globularity: 0.047542	Sterimol/B1: 2.51709	Sterimol/B2: 2.97623	Sterimol/B3: 3.64049
Sterimol/B4: 3.64412	Sterimol/L: 13.0335

Surface and Volume Properties
Accessible surface: 375.021	Positive charged surface: 167.11	Negative charged surface: 207.911	Volume: 168
Hydrophobic surface: 249.904	Hydrophilic surface: 125.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

MMs02339447
NCID-ZINC01712722