MMsINC Database Search


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MMsINC code: MMs01259097

Type: Neutral
Formula: C₁₉H₁₅N₄O+

SMILES:

O(C)c1ccc(cc1)-c1cc2[n+](c3c([nH]2)cccc3)c(N)c1C#N

InChI:

InChI=1/C19H14N4O/c1-24-13-8-6-12(7-9-13)14-10-18-22-16-4-2-3-5-17(16)23(18)19(21)15(14)11-20/h2-10H,1H3,(H2,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1675 kcal/mol

Physical Properties
Molecular Weight: 315.356 g/mol	logS: -6.25821	SlogP: 3.03608	Reactive groups: 0

Topological Properties
Globularity: 0.0237501	Sterimol/B1: 2.53021	Sterimol/B2: 3.66876	Sterimol/B3: 4.28961
Sterimol/B4: 5.08077	Sterimol/L: 18.1765

Surface and Volume Properties
Accessible surface: 539.032	Positive charged surface: 341.698	Negative charged surface: 193.571	Volume: 300.875
Hydrophobic surface: 375.865	Hydrophilic surface: 163.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.