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NCID-ZINC01723616

MMsINC code: MMs02347838

Type: Tautomer
Formula: C₆H₈N₆

SMILES:

[nH]1cnc(C#N)c1N=NN(C)C

InChI:

InChI=1/C6H8N6/c1-12(2)11-10-6-5(3-7)8-4-9-6/h4H,1-2H3,(H,8,9)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6156 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.172 g/mol	logS: -0.64602	SlogP: 0.841684	Reactive groups: 0

Topological Properties
Globularity: 0.0216811	Sterimol/B1: 2.51335	Sterimol/B2: 2.51437	Sterimol/B3: 3.96437
Sterimol/B4: 4.94109	Sterimol/L: 11.0341

Surface and Volume Properties
Accessible surface: 380.265	Positive charged surface: 285.807	Negative charged surface: 94.4579	Volume: 156.875
Hydrophobic surface: 248.428	Hydrophilic surface: 131.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02347837
NCID-ZINC01723616