MMsINC Database Search


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

MMsINC code: MMs00497602

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)C

InChI:

InChI=1/C14H19N5O4/c1-9(20)8-19-10-11(16(2)14(22)17(3)12(10)21)15-13(19)18-4-6-23-7-5-18/h4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7203 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -1.84767	SlogP: 0.2169	Reactive groups: 1

Topological Properties
Globularity: 0.0575877	Sterimol/B1: 2.04738	Sterimol/B2: 2.85186	Sterimol/B3: 3.35949
Sterimol/B4: 9.04991	Sterimol/L: 13.6624

Surface and Volume Properties
Accessible surface: 527.683	Positive charged surface: 422.916	Negative charged surface: 104.767	Volume: 286.375
Hydrophobic surface: 402.049	Hydrophilic surface: 125.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.