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MMsINC code: MMs01316158

Type: Neutral
Formula: C₁₉H₁₉N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C19H18N6O3/c1-11-8-14(12-6-4-5-7-13(12)21-11)22-15(26)9-25-10-20-17-16(25)18(27)24(3)19(28)23(17)2/h4-8,10H,9H2,1-3H3,(H,21,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.624 kcal/mol

Physical Properties
Molecular Weight: 379.4 g/mol	logS: -3.5623	SlogP: 1.70572	Reactive groups: 0

Topological Properties
Globularity: 0.120211	Sterimol/B1: 2.2602	Sterimol/B2: 2.31328	Sterimol/B3: 5.82294
Sterimol/B4: 8.21598	Sterimol/L: 14.902

Surface and Volume Properties
Accessible surface: 600.836	Positive charged surface: 438.491	Negative charged surface: 157.449	Volume: 348.875
Hydrophobic surface: 433.369	Hydrophilic surface: 167.467

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

MMs01316159
ENAMINE-ZINC03226119