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MMsINC code: MMs02816371

Type: Ionized
Formula: C₁₃H₁₉N₄O₂+

SMILES:

O=C1NNC(=O)c2c1cc(N(CCCC[NH3+])C)cc2

InChI:

InChI=1/C13H18N4O2/c1-17(7-3-2-6-14)9-4-5-10-11(8-9)13(19)16-15-12(10)18/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,18)(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5503 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -1.93582	SlogP: -0.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0375933	Sterimol/B1: 2.05893	Sterimol/B2: 3.11256	Sterimol/B3: 3.17851
Sterimol/B4: 7.66029	Sterimol/L: 15.7575

Surface and Volume Properties
Accessible surface: 506.713	Positive charged surface: 389.379	Negative charged surface: 117.334	Volume: 258.375
Hydrophobic surface: 257.38	Hydrophilic surface: 249.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02816370
PUBCHEM-ZINC01616779