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ENAMINE-ZINC00240649

MMsINC code: MMs01227416

Type: Tautomer
Formula: C₉H₁₀N₄

SMILES:

n1c(cn(N)c1N)-c1ccccc1

InChI:

InChI=1/C9H10N4/c10-9-12-8(6-13(9)11)7-4-2-1-3-5-7/h1-6H,11H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9224 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.207 g/mol	logS: -2.68683	SlogP: 0.8461	Reactive groups: 0

Topological Properties
Globularity: 0.00549535	Sterimol/B1: 2.15726	Sterimol/B2: 2.15853	Sterimol/B3: 3.67097
Sterimol/B4: 3.73228	Sterimol/L: 12.1853

Surface and Volume Properties
Accessible surface: 379.931	Positive charged surface: 230.973	Negative charged surface: 148.958	Volume: 170.25
Hydrophobic surface: 210.72	Hydrophilic surface: 169.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01227415
ENAMINE-ZINC00240649