MMsINC Database Search


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

MMsINC code: MMs00541336

Type: Neutral
Formula: C₁₆H₂₅N₇O₃

SMILES:

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

InChI:

InChI=1/C16H25N7O3/c1-19(2)11-17-5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-7-9-26-10-8-22/h11H,5-10H2,1-4H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.77925e+08 kcal/mol

Physical Properties
Molecular Weight: 363.422 g/mol	logS: -1.56659	SlogP: 0.2178	Reactive groups: 0

Topological Properties
Globularity: 0.110277	Sterimol/B1: 2.47523	Sterimol/B2: 2.68749	Sterimol/B3: 4.52567
Sterimol/B4: 10.6517	Sterimol/L: 13.8832

Surface and Volume Properties
Accessible surface: 591.751	Positive charged surface: 530.7	Negative charged surface: 61.051	Volume: 338.375
Hydrophobic surface: 465.168	Hydrophilic surface: 126.583

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

MMs00541337
CHEMBLOCK-ZINC04003642