MMsINC Database Search


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MMsINC code: MMs03551430

Type: Neutral
Formula: C₂₁H₁₈N₅O₂+

SMILES:

O(C)c1cc(ccc1O)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C21H17N5O2/c1-12-18-19(13-8-9-16(27)17(10-13)28-2)15(11-22)20(23)24-21(18)26(25-12)14-6-4-3-5-7-14/h3-10H,1-2H3,(H3,23,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.952 kcal/mol

Physical Properties
Molecular Weight: 372.408 g/mol	logS: -6.15127	SlogP: 2.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0887523	Sterimol/B1: 2.46915	Sterimol/B2: 3.79893	Sterimol/B3: 4.02227
Sterimol/B4: 8.25284	Sterimol/L: 17.0956

Surface and Volume Properties
Accessible surface: 622.465	Positive charged surface: 401.249	Negative charged surface: 215.314	Volume: 351
Hydrophobic surface: 402.347	Hydrophilic surface: 220.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.