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NCID-ZINC05080513

MMsINC code: MMs02437169

Type: Tautomer
Formula: C₆H₉N₇

SMILES:

n1ccncc1NC(NC(N)=N)=N

InChI:

InChI=1/C6H9N7/c7-5(8)13-6(9)12-4-3-10-1-2-11-4/h1-3H,(H6,7,8,9,11,12,13)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.03123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.187 g/mol	logS: 0.04079	SlogP: -0.69366	Reactive groups: 0

Topological Properties
Globularity: 0.00294414	Sterimol/B1: 2.19262	Sterimol/B2: 2.2439	Sterimol/B3: 3.69219
Sterimol/B4: 4.05514	Sterimol/L: 12.823

Surface and Volume Properties
Accessible surface: 364.867	Positive charged surface: 287.553	Negative charged surface: 77.3139	Volume: 158.5
Hydrophobic surface: 137.497	Hydrophilic surface: 227.37

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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:

MMs02437168
NCID-ZINC05080513