MMsINC Database Search


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MMsINC code: MMs02669876

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

[nH]1c2ncnc(NCc3c4c(ccc3)cccc4)c2nc1

InChI:

InChI=1/C16H13N5/c1-2-7-13-11(4-1)5-3-6-12(13)8-17-15-14-16(19-9-18-14)21-10-20-15/h1-7,9-10H,8H2,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8401 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -5.22544	SlogP: 3.3846	Reactive groups: 0

Topological Properties
Globularity: 0.134126	Sterimol/B1: 2.38594	Sterimol/B2: 3.90724	Sterimol/B3: 4.86001
Sterimol/B4: 6.94703	Sterimol/L: 14.1914

Surface and Volume Properties
Accessible surface: 506.565	Positive charged surface: 337.416	Negative charged surface: 159.494	Volume: 261.875
Hydrophobic surface: 377.157	Hydrophilic surface: 129.408

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.