MMsINC Database Search


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MMsINC code: MMs03430105

Type: Neutral
Formula: C₆H₉N₅

SMILES:

[nH]1c2CN(C)C(=Nc2nc1)N

InChI:

InChI=1/C6H9N5/c1-11-2-4-5(9-3-8-4)10-6(11)7/h3H,2H2,1H3,(H2,7,10)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.2177 kcal/mol

Physical Properties
Molecular Weight: 151.173 g/mol	logS: -0.71376	SlogP: 0.0677	Reactive groups: 0

Topological Properties
Globularity: 0.0640142	Sterimol/B1: 2.45389	Sterimol/B2: 2.55618	Sterimol/B3: 3.61517
Sterimol/B4: 5.02511	Sterimol/L: 10.4327

Surface and Volume Properties
Accessible surface: 327.082	Positive charged surface: 271.9	Negative charged surface: 55.1818	Volume: 140
Hydrophobic surface: 167.521	Hydrophilic surface: 159.561

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.