MMsINC Database Search


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MMsINC code: MMs03202922

Type: Neutral
Formula: C₁₁H₁₅N₅

SMILES:

n1c(N)c2cc(cnc2nc1N)CCCC

InChI:

InChI=1/C11H15N5/c1-2-3-4-7-5-8-9(12)15-11(13)16-10(8)14-6-7/h5-6H,2-4H2,1H3,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.36877 kcal/mol

Physical Properties
Molecular Weight: 217.276 g/mol	logS: -4.17423	SlogP: 1.53177	Reactive groups: 0

Topological Properties
Globularity: 0.0568911	Sterimol/B1: 2.08509	Sterimol/B2: 4.26015	Sterimol/B3: 4.28458
Sterimol/B4: 4.45442	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 444.797	Positive charged surface: 326.524	Negative charged surface: 113.094	Volume: 215
Hydrophobic surface: 216.869	Hydrophilic surface: 227.928

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

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Ions/Tautomers related molecules: no related molecules available.