MMsINC Database Search


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MMsINC code: MMs02635551

Type: Neutral
Formula: C₁₅H₁₁N₇

SMILES:

n1c(NCc2cccnc2)c(C#N)c(CC#N)c(C#N)c1N

InChI:

InChI=1/C15H11N7/c16-4-3-11-12(6-17)14(19)22-15(13(11)7-18)21-9-10-2-1-5-20-8-10/h1-2,5,8H,3,9H2,(H3,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8494 kcal/mol

Physical Properties
Molecular Weight: 289.302 g/mol	logS: -1.89062	SlogP: 1.74672	Reactive groups: 0

Topological Properties
Globularity: 0.0637059	Sterimol/B1: 2.51097	Sterimol/B2: 4.79285	Sterimol/B3: 5.06151
Sterimol/B4: 5.24304	Sterimol/L: 15.8511

Surface and Volume Properties
Accessible surface: 533.28	Positive charged surface: 323.684	Negative charged surface: 209.596	Volume: 273.375
Hydrophobic surface: 233.997	Hydrophilic surface: 299.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.