MMsINC Database Search


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MMsINC code: MMs03616151

Type: Neutral
Formula: C₁₇H₂₂N₅O₃+

SMILES:

O=C1NC(=O)N(C=2N\C(=[N+](/Cc3ccccc3)\C)\N(C1=2)CCOC)C

InChI:

InChI=1/C17H21N5O3/c1-20(11-12-7-5-4-6-8-12)16-18-14-13(22(16)9-10-25-3)15(23)19-17(24)21(14)2/h4-8H,9-11H2,1-3H3,(H,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2822 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -2.65894	SlogP: 0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.284713	Sterimol/B1: 2.47797	Sterimol/B2: 3.38386	Sterimol/B3: 5.77358
Sterimol/B4: 9.23749	Sterimol/L: 14.3577

Surface and Volume Properties
Accessible surface: 572.161	Positive charged surface: 429.676	Negative charged surface: 142.485	Volume: 322.875
Hydrophobic surface: 427.479	Hydrophilic surface: 144.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules: no related molecules available.