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MMsINC code: MMs01851240

Type: Ionized
Formula: C₁₅H₂₄N₇O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CC[NH+](CC1)C)C

InChI:

InChI=1/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h4-9H2,1-3H3,(H2,16,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.39894 kcal/mol

Physical Properties
Molecular Weight: 350.403 g/mol	logS: -0.6925	SlogP: -2.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0803547	Sterimol/B1: 2.25798	Sterimol/B2: 2.53834	Sterimol/B3: 4.85197
Sterimol/B4: 9.01129	Sterimol/L: 16.3111

Surface and Volume Properties
Accessible surface: 585.724	Positive charged surface: 504.297	Negative charged surface: 81.4263	Volume: 326.5
Hydrophobic surface: 371.616	Hydrophilic surface: 214.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01851239
IBS-ZINC02399186