MMsINC Database Search


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MMsINC code: MMs03385597

Type: Neutral
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(C=2N\C(=[N+](\Cc3ccccc3)/C)\N(C1=2)C\C=C/C)C

InChI:

InChI=1/C18H21N5O2/c1-4-5-11-23-14-15(22(3)18(25)20-16(14)24)19-17(23)21(2)12-13-9-7-6-8-10-13/h4-10H,11-12H2,1-3H3,(H,20,24,25)/p+1/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2546 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -3.34293	SlogP: 1.2833	Reactive groups: 0

Topological Properties
Globularity: 0.195005	Sterimol/B1: 2.17518	Sterimol/B2: 3.48156	Sterimol/B3: 4.85678
Sterimol/B4: 9.96422	Sterimol/L: 13.2437

Surface and Volume Properties
Accessible surface: 565.715	Positive charged surface: 392.515	Negative charged surface: 173.2	Volume: 328.25
Hydrophobic surface: 395.99	Hydrophilic surface: 169.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.