MMsINC Database Search


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MMsINC code: MMs02189854

Type: Neutral
Formula: C₂₀H₁₅N₄+

SMILES:

[nH+]1c-2n(c3c1cccc3)C(=Nc1c-2cccc1)c1ccccc1N

InChI:

InChI=1/C20H14N4/c21-15-9-3-1-7-13(15)19-22-16-10-4-2-8-14(16)20-23-17-11-5-6-12-18(17)24(19)20/h1-12H,21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6209 kcal/mol

Physical Properties
Molecular Weight: 311.368 g/mol	logS: -6.50908	SlogP: 3.6446	Reactive groups: 0

Topological Properties
Globularity: 0.118921	Sterimol/B1: 3.84078	Sterimol/B2: 4.2411	Sterimol/B3: 4.29748
Sterimol/B4: 7.3416	Sterimol/L: 13.9552

Surface and Volume Properties
Accessible surface: 537.586	Positive charged surface: 320.809	Negative charged surface: 216.777	Volume: 303.25
Hydrophobic surface: 446.759	Hydrophilic surface: 90.827

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

MMs02189855
NANOSIN-ZINC00044910