MMsINC Database Search


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MMsINC code: MMs03414707

Type: Neutral
Formula: C₁₃H₁₅N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C)CC

InChI:

InChI=1/C13H15N5/c1-3-7-6-8-10(18(7)2)5-4-9-11(8)12(14)17-13(15)16-9/h4-6H,3H2,1-2H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9154 kcal/mol

Physical Properties
Molecular Weight: 241.298 g/mol	logS: -3.18825	SlogP: 2.20747	Reactive groups: 0

Topological Properties
Globularity: 0.0327195	Sterimol/B1: 2.14652	Sterimol/B2: 3.25875	Sterimol/B3: 3.51977
Sterimol/B4: 6.23394	Sterimol/L: 13.9916

Surface and Volume Properties
Accessible surface: 454.968	Positive charged surface: 323.381	Negative charged surface: 120.848	Volume: 234.75
Hydrophobic surface: 251.024	Hydrophilic surface: 203.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.