MMsINC Database Search


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MMsINC code: MMs02820408

Type: Neutral
Formula: C₁₇H₁₂N₆

SMILES:

n1c(nc2nnc(nc2c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H12N6/c18-14-13-17(21-15(20-14)11-7-3-1-4-8-11)23-22-16(19-13)12-9-5-2-6-10-12/h1-10H,(H2,18,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9841 kcal/mol

Physical Properties
Molecular Weight: 300.325 g/mol	logS: -6.6943	SlogP: 2.731	Reactive groups: 0

Topological Properties
Globularity: 2.70304e-07	Sterimol/B1: 2.09818	Sterimol/B2: 2.10221	Sterimol/B3: 3.99357
Sterimol/B4: 5.03514	Sterimol/L: 18.3035

Surface and Volume Properties
Accessible surface: 532.194	Positive charged surface: 280.333	Negative charged surface: 240.79	Volume: 281.375
Hydrophobic surface: 375.464	Hydrophilic surface: 156.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.