MMsINC Database Search


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MMsINC code: MMs02633009

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

[nH]1c2cc(ccc2nc1-c1n[nH]c(c1)-c1[nH]c2cc(ccc2n1)C)C

InChI:

InChI=1/C19H16N6/c1-10-3-5-12-14(7-10)22-18(20-12)16-9-17(25-24-16)19-21-13-6-4-11(2)8-15(13)23-19/h3-9H,1-2H3,(H,20,22)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6188 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -6.91708	SlogP: 4.11314	Reactive groups: 0

Topological Properties
Globularity: 0.00237708	Sterimol/B1: 2.10175	Sterimol/B2: 2.51204	Sterimol/B3: 4.15827
Sterimol/B4: 4.44472	Sterimol/L: 21.0151

Surface and Volume Properties
Accessible surface: 609.72	Positive charged surface: 360.819	Negative charged surface: 248.901	Volume: 311.375
Hydrophobic surface: 473.99	Hydrophilic surface: 135.73

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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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Ions/Tautomers related molecules: no related molecules available.