MMsINC Database Search


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

MMsINC code: MMs00267178

Type: Neutral
Formula: C₁₁H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)NCC)C

InChI:

InChI=1/C11H17N5O3/c1-4-12-10-13-8-7(16(10)5-6-19-3)9(17)14-11(18)15(8)2/h4-6H2,1-3H3,(H,12,13)(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.1364 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -1.66237	SlogP: 0.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0783595	Sterimol/B1: 2.518	Sterimol/B2: 3.01942	Sterimol/B3: 3.14183
Sterimol/B4: 9.08872	Sterimol/L: 13.1283

Surface and Volume Properties
Accessible surface: 503.566	Positive charged surface: 405.04	Negative charged surface: 98.5264	Volume: 247.75
Hydrophobic surface: 319.182	Hydrophilic surface: 184.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.