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MMsINC code: MMs03168559

Type: Neutral
Formula: C₁₄H₁₇N₅O₃

SMILES:

O(CCCc1c(nc(nc1N)N)N)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H17N5O3/c15-11-10(12(16)19-14(17)18-11)2-1-7-22-9-5-3-8(4-6-9)13(20)21/h3-6H,1-2,7H2,(H,20,21)(H6,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.28288 kcal/mol

Physical Properties
Molecular Weight: 303.322 g/mol	logS: -2.72556	SlogP: 0.93297	Reactive groups: 0

Topological Properties
Globularity: 0.0565482	Sterimol/B1: 2.74175	Sterimol/B2: 4.52775	Sterimol/B3: 4.56656
Sterimol/B4: 4.88265	Sterimol/L: 18.7377

Surface and Volume Properties
Accessible surface: 552.532	Positive charged surface: 369.953	Negative charged surface: 182.578	Volume: 275.625
Hydrophobic surface: 219.164	Hydrophilic surface: 333.368

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03168560
PUBCHEM-ZINC04771690