MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02087882

Type: Ionized
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=C(Nc1cccnc1)CC([NH+]1CC[NH2+]CC1)C(=O)[O-]

InChI:

InChI=1/C13H18N4O3/c18-12(16-10-2-1-3-15-9-10)8-11(13(19)20)17-6-4-14-5-7-17/h1-3,9,11,14H,4-8H2,(H,16,18)(H,19,20)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4251 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -0.23193	SlogP: -4.0094	Reactive groups: 0

Topological Properties
Globularity: 0.115128	Sterimol/B1: 2.4988	Sterimol/B2: 3.54078	Sterimol/B3: 4.23581
Sterimol/B4: 7.3923	Sterimol/L: 14.0448

Surface and Volume Properties
Accessible surface: 501.81	Positive charged surface: 381.335	Negative charged surface: 120.474	Volume: 266.375
Hydrophobic surface: 322.04	Hydrophilic surface: 179.77

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:

MMs02087881
IFLAB-ZINC05258844