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MMsINC code: MMs03204545

Type: Ionized
Formula: C₁₂H₂₂N₅O₃+

SMILES:

O=C(NC(CCCC[NH3+])C(=O)[O-])C([NH3+])Cc1nc[nH]c1

InChI:

InChI=1/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8424 kcal/mol

Physical Properties
Molecular Weight: 284.34 g/mol	logS: -0.54516	SlogP: -3.79043	Reactive groups: 0

Topological Properties
Globularity: 0.0279245	Sterimol/B1: 2.72785	Sterimol/B2: 2.87214	Sterimol/B3: 3.1207
Sterimol/B4: 6.13738	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 555.17	Positive charged surface: 437.821	Negative charged surface: 117.35	Volume: 272
Hydrophobic surface: 260.078	Hydrophilic surface: 295.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 2
Chiral centers: 2

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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Parent related molecule:

MMs03204544
PUBCHEM-ZINC05116894