MMsINC Database Search


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

MMsINC code: MMs00512995

Type: Neutral
Formula: C₁₇H₂₅N₇O₃

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CC\N=C/1\NCCC\1

InChI:

InChI=1/C17H25N7O3/c1-21-14-13(15(25)22(2)17(21)26)24(7-6-19-12-4-3-5-18-12)16(20-14)23-8-10-27-11-9-23/h3-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3398 kcal/mol

Physical Properties
Molecular Weight: 375.433 g/mol	logS: -2.00883	SlogP: 0.4098	Reactive groups: 0

Topological Properties
Globularity: 0.086886	Sterimol/B1: 2.91906	Sterimol/B2: 3.82516	Sterimol/B3: 4.29889
Sterimol/B4: 9.1092	Sterimol/L: 14.3103

Surface and Volume Properties
Accessible surface: 624.188	Positive charged surface: 541.637	Negative charged surface: 82.551	Volume: 348.5
Hydrophobic surface: 463.625	Hydrophilic surface: 160.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.