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MMsINC code: MMs03209630

Type: Ionized
Formula: C₁₁H₁₉N₄O₃+

SMILES:

O=C1N(CCC1NC(=O)C1[NH2+]CCC1)CC(=O)N

InChI:

InChI=1/C11H18N4O3/c12-9(16)6-15-5-3-8(11(15)18)14-10(17)7-2-1-4-13-7/h7-8,13H,1-6H2,(H2,12,16)(H,14,17)/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3936 kcal/mol

Physical Properties
Molecular Weight: 255.298 g/mol	logS: -0.75379	SlogP: -3.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0757782	Sterimol/B1: 2.69245	Sterimol/B2: 3.44142	Sterimol/B3: 4.06461
Sterimol/B4: 5.53707	Sterimol/L: 14.0236

Surface and Volume Properties
Accessible surface: 476.471	Positive charged surface: 366.293	Negative charged surface: 110.178	Volume: 239.5
Hydrophobic surface: 267.907	Hydrophilic surface: 208.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs03209629
PUBCHEM-ZINC05134641