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MMsINC code: MMs01323388

Type: Neutral
Formula: C₁₈H₁₉N₄O₃+

SMILES:

O(C)c1cc(O)c(cc1)C(NNC(=O)c1[nH+]c2n(C=CC=C2)c1C)=C

InChI:

InChI=1/C18H18N4O3/c1-11(14-8-7-13(25-3)10-15(14)23)20-21-18(24)17-12(2)22-9-5-4-6-16(22)19-17/h4-10,20,23H,1H2,2-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5674 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -2.91917	SlogP: 1.72762	Reactive groups: 1

Topological Properties
Globularity: 0.0158546	Sterimol/B1: 2.00864	Sterimol/B2: 3.16571	Sterimol/B3: 3.25246
Sterimol/B4: 6.85473	Sterimol/L: 19.872

Surface and Volume Properties
Accessible surface: 597.501	Positive charged surface: 407.026	Negative charged surface: 190.475	Volume: 323
Hydrophobic surface: 431.951	Hydrophilic surface: 165.55

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01323389
ENAMINE-ZINC03238555