MMsINC Database Search


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MMsINC code: MMs00631418

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CC#N)cccc2

InChI:

InChI=1/C17H12N4/c1-11-5-4-6-12-15-17(21(10-9-18)16(11)12)20-14-8-3-2-7-13(14)19-15/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7665 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -4.93093	SlogP: 3.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0244313	Sterimol/B1: 2.19813	Sterimol/B2: 4.22914	Sterimol/B3: 4.26834
Sterimol/B4: 6.06831	Sterimol/L: 14.0473

Surface and Volume Properties
Accessible surface: 488.811	Positive charged surface: 265.601	Negative charged surface: 217.9	Volume: 262.25
Hydrophobic surface: 369.84	Hydrophilic surface: 118.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.