MMsINC Database Search


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MMsINC code: MMs02816728

Type: Neutral
Formula: C₇H₉N₅

SMILES:

[nH]1c2nc(ncc2nc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3692 kcal/mol

Physical Properties
Molecular Weight: 163.184 g/mol	logS: -2.00109	SlogP: 0.4189	Reactive groups: 0

Topological Properties
Globularity: 0.0220765	Sterimol/B1: 2.07034	Sterimol/B2: 2.50477	Sterimol/B3: 2.51226
Sterimol/B4: 5.96676	Sterimol/L: 11.6767

Surface and Volume Properties
Accessible surface: 352.931	Positive charged surface: 324.534	Negative charged surface: 28.397	Volume: 154.875
Hydrophobic surface: 275.908	Hydrophilic surface: 77.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.