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NCID-ZINC01571099

MMsINC code: MMs02231294

Type: Tautomer
Formula: C₇H₁₀N₄

SMILES:

N(C(N)=N)c1ccc(N)cc1

InChI:

InChI=1/C7H10N4/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.185 g/mol	logS: -1.45582	SlogP: 0.57417	Reactive groups: 0

Topological Properties
Globularity: 0.0395838	Sterimol/B1: 2.44401	Sterimol/B2: 2.78271	Sterimol/B3: 2.83098
Sterimol/B4: 4.75551	Sterimol/L: 11.4718

Surface and Volume Properties
Accessible surface: 337.421	Positive charged surface: 229.35	Negative charged surface: 108.07	Volume: 146.375
Hydrophobic surface: 141.1	Hydrophilic surface: 196.321

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02231293
NCID-ZINC01571099