MMsINC Database Search


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

MMsINC code: MMs00879734

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)N)C

InChI:

InChI=1/C11H17N5O2/c1-3-4-5-6-16-7-8(13-10(16)12)15(2)11(18)14-9(7)17/h3-6H2,1-2H3,(H2,12,13)(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.8611 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -2.67636	SlogP: 1.2215	Reactive groups: 0

Topological Properties
Globularity: 0.0561584	Sterimol/B1: 2.75532	Sterimol/B2: 3.62456	Sterimol/B3: 3.93843
Sterimol/B4: 5.83858	Sterimol/L: 14.9254

Surface and Volume Properties
Accessible surface: 472.48	Positive charged surface: 355.262	Negative charged surface: 117.218	Volume: 237.625
Hydrophobic surface: 247.778	Hydrophilic surface: 224.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.