MMsINC Database Search


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MMsINC code: MMs02198095

Type: Neutral
Formula: C₁₈H₁₅N₄+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1ncccc1)ccnc2

InChI:

InChI=1/C18H14N4/c1-2-6-14(7-3-1)13-22-17-9-11-19-12-16(17)21-18(22)15-8-4-5-10-20-15/h1-12H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9748 kcal/mol

Physical Properties
Molecular Weight: 287.346 g/mol	logS: -3.58028	SlogP: 3.2271	Reactive groups: 0

Topological Properties
Globularity: 0.194065	Sterimol/B1: 2.097	Sterimol/B2: 2.53308	Sterimol/B3: 4.90223
Sterimol/B4: 7.76436	Sterimol/L: 13.1716

Surface and Volume Properties
Accessible surface: 510.487	Positive charged surface: 359.062	Negative charged surface: 151.425	Volume: 287.5
Hydrophobic surface: 411.197	Hydrophilic surface: 99.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02198096
NANOSIN-ZINC01514185