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MMsINC code: MMs02087877

Type: Ionized
Formula: C₁₄H₂₁N₄O₃+

SMILES:

O=C(Nc1cccnc1)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C14H20N4O3/c1-17-5-7-18(8-6-17)12(14(20)21)9-13(19)16-11-3-2-4-15-10-11/h2-4,10,12H,5-9H2,1H3,(H,16,19)(H,20,21)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0435 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -0.36288	SlogP: -4.0581	Reactive groups: 0

Topological Properties
Globularity: 0.0864692	Sterimol/B1: 2.24109	Sterimol/B2: 3.31527	Sterimol/B3: 4.27091
Sterimol/B4: 8.68419	Sterimol/L: 14.6688

Surface and Volume Properties
Accessible surface: 525.064	Positive charged surface: 408.545	Negative charged surface: 116.519	Volume: 284.25
Hydrophobic surface: 347.838	Hydrophilic surface: 177.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02087876
IFLAB-ZINC05258841