MMsINC Database Search


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

MMsINC code: MMs02306991

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NCCC)C

InChI:

InChI=1/C11H17N5O2/c1-5-6-12-10-13-8-7(14(10)2)9(17)16(4)11(18)15(8)3/h5-6H2,1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.4114 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.61551	SlogP: 1.243	Reactive groups: 0

Topological Properties
Globularity: 0.0219261	Sterimol/B1: 2.51499	Sterimol/B2: 2.51604	Sterimol/B3: 4.16936
Sterimol/B4: 5.71731	Sterimol/L: 15.2295

Surface and Volume Properties
Accessible surface: 488.781	Positive charged surface: 405.889	Negative charged surface: 82.8917	Volume: 238.75
Hydrophobic surface: 350.018	Hydrophilic surface: 138.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.