MMsINC Database Search


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MMsINC code: MMs00829667

Type: Neutral
Formula: C₉H₈N₆

SMILES:

[nH+]1c2c([nH]c1Cc1nnn[n-]1)cccc2

InChI:

InChI=1/C9H7N6/c1-2-4-7-6(3-1)10-8(11-7)5-9-12-14-15-13-9/h1-4H,5H2,(H-,10,11,12,13,14,15)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.463812 kcal/mol

Physical Properties
Molecular Weight: 200.205 g/mol	logS: -1.22173	SlogP: -0.28503	Reactive groups: 0

Topological Properties
Globularity: 0.0334841	Sterimol/B1: 2.94571	Sterimol/B2: 3.11084	Sterimol/B3: 3.73787
Sterimol/B4: 4.21563	Sterimol/L: 12.6129

Surface and Volume Properties
Accessible surface: 385.13	Positive charged surface: 197.056	Negative charged surface: 188.074	Volume: 178.75
Hydrophobic surface: 204.448	Hydrophilic surface: 180.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00829668
CHEMDIV-ZINC00039809