MMsINC Database Search


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

MMsINC code: MMs02246735

Type: Ionized
Formula: C₁₁H₁₃N₄O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)CCC(=O)[O-])C

InChI:

InChI=1/C11H14N4O4/c1-13-6(4-5-7(16)17)12-9-8(13)10(18)15(3)11(19)14(9)2/h4-5H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.8599 kcal/mol

Physical Properties
Molecular Weight: 265.249 g/mol	logS: -0.69339	SlogP: -0.89643	Reactive groups: 0

Topological Properties
Globularity: 0.0518317	Sterimol/B1: 2.01709	Sterimol/B2: 2.66054	Sterimol/B3: 3.38184
Sterimol/B4: 7.35563	Sterimol/L: 13.9525

Surface and Volume Properties
Accessible surface: 463.127	Positive charged surface: 330.637	Negative charged surface: 132.491	Volume: 232
Hydrophobic surface: 273.804	Hydrophilic surface: 189.323

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

MMs02246734
NCID-ZINC01592162