MMsINC Database Search


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MMsINC code: MMs00503973

Type: Neutral
Formula: C₇H₈N₆

SMILES:

n1nnn(N)c1Nc1ccccc1

InChI:

InChI=1/C7H8N6/c8-13-7(10-11-12-13)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9808 kcal/mol

Physical Properties
Molecular Weight: 176.183 g/mol	logS: -1.53745	SlogP: 0.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0254721	Sterimol/B1: 2.50389	Sterimol/B2: 2.56889	Sterimol/B3: 3.69123
Sterimol/B4: 4.12565	Sterimol/L: 11.7483

Surface and Volume Properties
Accessible surface: 360.168	Positive charged surface: 186.208	Negative charged surface: 141.057	Volume: 158.125
Hydrophobic surface: 221.567	Hydrophilic surface: 138.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.