MMsINC Database Search


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MMsINC code: MMs03454400

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

OCCC(n1c2ncnc(N)c2nc1)CCCO

InChI:

InChI=1/C11H17N5O2/c12-10-9-11(14-6-13-10)16(7-15-9)8(3-5-18)2-1-4-17/h6-8,17-18H,1-5H2,(H2,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1929 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.59832	SlogP: 0.2	Reactive groups: 0

Topological Properties
Globularity: 0.14741	Sterimol/B1: 2.54679	Sterimol/B2: 3.37412	Sterimol/B3: 6.09895
Sterimol/B4: 6.64819	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 480.519	Positive charged surface: 380.175	Negative charged surface: 100.344	Volume: 237.375
Hydrophobic surface: 217.826	Hydrophilic surface: 262.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.