MMsINC Database Search


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MMsINC code: MMs03772437

Type: Neutral
Formula: C₁₈H₁₇N₄O₂+

SMILES:

Oc1ccccc1C(=O)NNC(=C)c1ccc(-[n+]2cc[nH]c2)cc1

InChI:

InChI=1/C18H16N4O2/c1-13(20-21-18(24)16-4-2-3-5-17(16)23)14-6-8-15(9-7-14)22-11-10-19-12-22/h2-12,20H,1H2,(H2,21,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.047 kcal/mol

Physical Properties
Molecular Weight: 321.36 g/mol	logS: -3.49373	SlogP: 1.9023	Reactive groups: 1

Topological Properties
Globularity: 0.000632098	Sterimol/B1: 2.097	Sterimol/B2: 2.22073	Sterimol/B3: 2.27726
Sterimol/B4: 6.75255	Sterimol/L: 19.748

Surface and Volume Properties
Accessible surface: 577.358	Positive charged surface: 359.408	Negative charged surface: 217.95	Volume: 307.25
Hydrophobic surface: 342.694	Hydrophilic surface: 234.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.