MMsINC Database Search


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

MMsINC code: MMs00325471

Type: Neutral
Formula: C₁₂H₁₉N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCCC)C

InChI:

InChI=1/C12H19N5O3/c1-4-5-13-11-14-9-8(17(11)6-7(2)18)10(19)15-12(20)16(9)3/h7,18H,4-6H2,1-3H3,(H,13,14)(H,15,19,20)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.0532 kcal/mol

Physical Properties
Molecular Weight: 281.316 g/mol	logS: -1.84617	SlogP: 0.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0549533	Sterimol/B1: 2.83265	Sterimol/B2: 3.08523	Sterimol/B3: 3.8811
Sterimol/B4: 8.16357	Sterimol/L: 14.0818

Surface and Volume Properties
Accessible surface: 513.09	Positive charged surface: 381.504	Negative charged surface: 131.586	Volume: 261.75
Hydrophobic surface: 292.338	Hydrophilic surface: 220.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.