MMsINC Database Search


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

MMsINC code: MMs02456576

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)CN1CCN(CC1)C

InChI:

InChI=1/C12H17N5O4/c1-15-4-6-16(7-5-15)9-11(18)14-13-8-10-2-3-12(21-10)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,14,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.892 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -2.56793	SlogP: -0.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0380672	Sterimol/B1: 2.72989	Sterimol/B2: 3.72167	Sterimol/B3: 4.69318
Sterimol/B4: 5.12871	Sterimol/L: 16.4331

Surface and Volume Properties
Accessible surface: 527.833	Positive charged surface: 366.203	Negative charged surface: 161.63	Volume: 265.125
Hydrophobic surface: 347.021	Hydrophilic surface: 180.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02456577
NCID-ZINC05372878