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MMsINC code: MMs01304049

Type: Neutral
Formula: C₁₉H₁₈N₅O₃+

SMILES:

O(C)c1cc(ccc1)C(=O)NN1CC(=O)C(c2[nH+]c3c([nH]2)cccc3)=C1N

InChI:

InChI=1/C19H17N5O3/c1-27-12-6-4-5-11(9-12)19(26)23-24-10-15(25)16(17(24)20)18-21-13-7-2-3-8-14(13)22-18/h2-9H,10,20H2,1H3,(H,21,22)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8401 kcal/mol

Physical Properties
Molecular Weight: 364.385 g/mol	logS: -4.15776	SlogP: 0.8476	Reactive groups: 1

Topological Properties
Globularity: 0.0273872	Sterimol/B1: 2.57882	Sterimol/B2: 2.69022	Sterimol/B3: 4.02697
Sterimol/B4: 6.91528	Sterimol/L: 20.2524

Surface and Volume Properties
Accessible surface: 630.134	Positive charged surface: 424.219	Negative charged surface: 205.915	Volume: 335
Hydrophobic surface: 427.657	Hydrophilic surface: 202.477

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

MMs01304050
ENAMINE-ZINC03200142