MMsINC Database Search


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MMsINC code: MMs02189855

Type: Tautomer
Formula: C₂₀H₁₄N₄

SMILES:

n12c(nc3c1cccc3)-c1c(N=C2c2ccccc2N)cccc1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.643 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -6.53347	SlogP: 4.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0995455	Sterimol/B1: 3.62332	Sterimol/B2: 3.99027	Sterimol/B3: 5.05943
Sterimol/B4: 6.29931	Sterimol/L: 13.5897

Surface and Volume Properties
Accessible surface: 530.138	Positive charged surface: 301.37	Negative charged surface: 228.768	Volume: 297
Hydrophobic surface: 457.144	Hydrophilic surface: 72.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs02189854
NANOSIN-ZINC00044910