MMsINC Database Search


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

MMsINC code: MMs03576235

Type: Neutral
Formula: C₁₂H₁₆N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCOC)C)C

InChI:

InChI=1/C12H15N5O3/c1-7-6-17-8-9(15(2)12(19)14-10(8)18)13-11(17)16(7)4-5-20-3/h6H,4-5H2,1-3H3,(H,14,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8099 kcal/mol

Physical Properties
Molecular Weight: 278.292 g/mol	logS: -1.91285	SlogP: 0.07572	Reactive groups: 0

Topological Properties
Globularity: 0.0550991	Sterimol/B1: 2.51114	Sterimol/B2: 2.90085	Sterimol/B3: 3.24183
Sterimol/B4: 7.48671	Sterimol/L: 14.3872

Surface and Volume Properties
Accessible surface: 495.688	Positive charged surface: 399.738	Negative charged surface: 95.9499	Volume: 249.25
Hydrophobic surface: 302.04	Hydrophilic surface: 193.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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: no related molecules available.