MMsINC Database Search


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MMsINC code: MMs02183879

Type: Neutral
Formula: C₉H₁₃N₅

SMILES:

n1ccc2n(cnc2c1N)CCCN

InChI:

InChI=1/C9H13N5/c10-3-1-5-14-6-13-8-7(14)2-4-12-9(8)11/h2,4,6H,1,3,5,10H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3875 kcal/mol

Physical Properties
Molecular Weight: 191.238 g/mol	logS: -0.36572	SlogP: 0.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0658785	Sterimol/B1: 2.59959	Sterimol/B2: 3.19214	Sterimol/B3: 3.62754
Sterimol/B4: 5.9706	Sterimol/L: 13.3272

Surface and Volume Properties
Accessible surface: 402.801	Positive charged surface: 326.366	Negative charged surface: 76.4343	Volume: 189.5
Hydrophobic surface: 224.55	Hydrophilic surface: 178.251

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02183881
MDPI-ZINC03852437