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MMsINC code: MMs00401951

Type: Neutral
Formula: C₁₆H₂₃N₅O

SMILES:

O=C(NC1CCCCC1)NCCn1c2ncccc2nc1C

InChI:

InChI=1/C16H23N5O/c1-12-19-14-8-5-9-17-15(14)21(12)11-10-18-16(22)20-13-6-3-2-4-7-13/h5,8-9,13H,2-4,6-7,10-11H2,1H3,(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4629 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -3.15473	SlogP: 2.63802	Reactive groups: 1

Topological Properties
Globularity: 0.0379243	Sterimol/B1: 2.15364	Sterimol/B2: 2.80022	Sterimol/B3: 3.8833
Sterimol/B4: 8.16163	Sterimol/L: 17.7096

Surface and Volume Properties
Accessible surface: 581.708	Positive charged surface: 434.969	Negative charged surface: 146.739	Volume: 301.25
Hydrophobic surface: 483.063	Hydrophilic surface: 98.645

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.