MMsINC Database Search


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MMsINC code: MMs03715941

Type: Neutral
Formula: C₁₆H₁₆N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCO)-c1ccccc1)C

InChI:

InChI=1/C16H15N5O3/c1-19-13-12(14(23)18-16(19)24)21-9-11(10-5-3-2-4-6-10)20(7-8-22)15(21)17-13/h2-6,9,22H,7-8H2,1H3,(H,18,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1174 kcal/mol

Physical Properties
Molecular Weight: 326.336 g/mol	logS: -3.64946	SlogP: 0.7802	Reactive groups: 0

Topological Properties
Globularity: 0.0252457	Sterimol/B1: 2.51902	Sterimol/B2: 3.19842	Sterimol/B3: 4.46737
Sterimol/B4: 6.43953	Sterimol/L: 15.9537

Surface and Volume Properties
Accessible surface: 531.529	Positive charged surface: 373.349	Negative charged surface: 158.18	Volume: 289.375
Hydrophobic surface: 295.718	Hydrophilic surface: 235.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.