MMsINC Database Search


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MMsINC code: MMs02312572

Type: Neutral
Formula: C₉H₁₀N₆

SMILES:

n1cnc(N)c(N)c1Nc1ncccc1

InChI:

InChI=1/C9H10N6/c10-7-8(11)13-5-14-9(7)15-6-3-1-2-4-12-6/h1-5H,10H2,(H3,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1011 kcal/mol

Physical Properties
Molecular Weight: 202.221 g/mol	logS: -1.02546	SlogP: 0.7796	Reactive groups: 0

Topological Properties
Globularity: 0.000541715	Sterimol/B1: 2.097	Sterimol/B2: 2.23281	Sterimol/B3: 3.02129
Sterimol/B4: 5.58633	Sterimol/L: 13.0945

Surface and Volume Properties
Accessible surface: 397.756	Positive charged surface: 296.594	Negative charged surface: 101.162	Volume: 185.375
Hydrophobic surface: 198.445	Hydrophilic surface: 199.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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.