MMsINC Database Search


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MMsINC code: MMs03698942

Type: Neutral
Formula: C₁₉H₁₉N₄O₃+

SMILES:

O1CCOc2c1cc(cc2)C(NNC(=O)c1[n+]2c([nH]c1C)cccc2)=C

InChI:

InChI=1/C19H18N4O3/c1-12(14-6-7-15-16(11-14)26-10-9-25-15)21-22-19(24)18-13(2)20-17-5-3-4-8-23(17)18/h3-8,11,21H,1,9-10H2,2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.13 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -4.47191	SlogP: 1.73832	Reactive groups: 1

Topological Properties
Globularity: 0.0511391	Sterimol/B1: 2.10786	Sterimol/B2: 3.34513	Sterimol/B3: 4.58617
Sterimol/B4: 8.13748	Sterimol/L: 19.0888

Surface and Volume Properties
Accessible surface: 620.174	Positive charged surface: 401.37	Negative charged surface: 218.804	Volume: 331.75
Hydrophobic surface: 464.111	Hydrophilic surface: 156.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.