MMsINC Database Search


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

MMsINC code: MMs01784970

Type: Ionized
Formula: C₇H₁₃N₄O₄-

SMILES:

O=C([O-])C(NC(=O)N)CCCNC(=O)N

InChI:

InChI=1/C7H14N4O4/c8-6(14)10-3-1-2-4(5(12)13)11-7(9)15/h4H,1-3H2,(H,12,13)(H3,8,10,14)(H3,9,11,15)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.5518 kcal/mol

Physical Properties
Molecular Weight: 217.205 g/mol	logS: -0.48993	SlogP: -2.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0688842	Sterimol/B1: 3.06795	Sterimol/B2: 3.11437	Sterimol/B3: 4.42321
Sterimol/B4: 4.50206	Sterimol/L: 13.0632

Surface and Volume Properties
Accessible surface: 438.61	Positive charged surface: 275.881	Negative charged surface: 162.729	Volume: 189.625
Hydrophobic surface: 100.028	Hydrophilic surface: 338.582

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01784969
IBS-ZINC02100753