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CHEMBRIDGE-ZINC00295292

MMsINC code: MMs00602885

Type: Tautomer
Formula: C₈H₈N₄

SMILES:

N(C(NC#N)=N)c1ccccc1

InChI:

InChI=1/C8H8N4/c9-6-11-8(10)12-7-4-2-1-3-5-7/h1-5H,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.2133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -2.06228	SlogP: 1.10395	Reactive groups: 0

Topological Properties
Globularity: 0.0358477	Sterimol/B1: 2.55116	Sterimol/B2: 2.60996	Sterimol/B3: 3.41091
Sterimol/B4: 4.28523	Sterimol/L: 12.6041

Surface and Volume Properties
Accessible surface: 356.134	Positive charged surface: 205.121	Negative charged surface: 151.013	Volume: 157.375
Hydrophobic surface: 182.281	Hydrophilic surface: 173.853

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:

MMs00602884
CHEMBRIDGE-ZINC00295292