MMsINC Database Search


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MMsINC code: MMs02314774

Type: Neutral
Formula: C₇H₉N₅

SMILES:

n1cnc2n(cnc2c1NC)C

InChI:

InChI=1/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7697 kcal/mol

Physical Properties
Molecular Weight: 163.184 g/mol	logS: -1.47367	SlogP: 0.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0203007	Sterimol/B1: 2.37518	Sterimol/B2: 2.51175	Sterimol/B3: 3.63584
Sterimol/B4: 5.01432	Sterimol/L: 11.6815

Surface and Volume Properties
Accessible surface: 352.95	Positive charged surface: 318.551	Negative charged surface: 34.3995	Volume: 154.625
Hydrophobic surface: 249.745	Hydrophilic surface: 103.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.