MMsINC Database Search


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MMsINC code: MMs01009754

Type: Neutral
Formula: C₁₉H₁₇N₄+

SMILES:

[nH+]1c2c(n3c1N=C(C=C3NCC=C)c1ccccc1)cccc2

InChI:

InChI=1/C19H16N4/c1-2-12-20-18-13-16(14-8-4-3-5-9-14)22-19-21-15-10-6-7-11-17(15)23(18)19/h2-11,13,20H,1,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4268 kcal/mol

Physical Properties
Molecular Weight: 301.373 g/mol	logS: -5.53882	SlogP: 3.1638	Reactive groups: 0

Topological Properties
Globularity: 0.034175	Sterimol/B1: 2.097	Sterimol/B2: 2.40181	Sterimol/B3: 3.64069
Sterimol/B4: 10.5745	Sterimol/L: 15.5687

Surface and Volume Properties
Accessible surface: 566.34	Positive charged surface: 344.944	Negative charged surface: 221.396	Volume: 305.75
Hydrophobic surface: 429.643	Hydrophilic surface: 136.697

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

MMs01009755
CHEMDIV-ZINC06747166