MMsINC Database Search


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MMsINC code: MMs03945903

Type: Neutral
Formula: C₁₉H₁₇N₆O+

SMILES:

O(C)c1nc(nc(-[n+]2cc[nH]c2)n1)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N6O/c1-26-19-22-17(24-13-12-20-14-24)21-18(23-19)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1505 kcal/mol

Physical Properties
Molecular Weight: 345.386 g/mol	logS: -6.17863	SlogP: 2.9548	Reactive groups: 0

Topological Properties
Globularity: 0.112283	Sterimol/B1: 2.57119	Sterimol/B2: 3.61535	Sterimol/B3: 3.65274
Sterimol/B4: 11.2279	Sterimol/L: 15.2529

Surface and Volume Properties
Accessible surface: 599.599	Positive charged surface: 440.871	Negative charged surface: 158.728	Volume: 331.875
Hydrophobic surface: 447.551	Hydrophilic surface: 152.048

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