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NCID-ZINC01736282

MMsINC code: MMs02357875

Type: Tautomer
Formula: C₈H₁₂N₄

SMILES:

N(=C(\Nc1ccccc1)/NN)/C

InChI:

InChI=1/C8H12N4/c1-10-8(12-9)11-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3367 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.212 g/mol	logS: -1.60888	SlogP: 0.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0579553	Sterimol/B1: 2.2926	Sterimol/B2: 2.46657	Sterimol/B3: 3.26819
Sterimol/B4: 5.9719	Sterimol/L: 11.3001

Surface and Volume Properties
Accessible surface: 378.007	Positive charged surface: 270.797	Negative charged surface: 107.21	Volume: 166.75
Hydrophobic surface: 269.524	Hydrophilic surface: 108.483

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:

MMs02357874
NCID-ZINC01736282