MMsINC Database Search


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MMsINC code: MMs02613534

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ncc(cn1)C)-c1ncccc1

InChI:

InChI=1/C20H17N7/c1-14-11-23-19(24-12-14)13-25-18-10-17(15-6-2-4-8-21-15)26-20(27-18)16-7-3-5-9-22-16/h2-12H,13H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7411 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -3.56067	SlogP: 3.57752	Reactive groups: 0

Topological Properties
Globularity: 0.0216947	Sterimol/B1: 3.62161	Sterimol/B2: 3.62274	Sterimol/B3: 6.82787
Sterimol/B4: 7.73927	Sterimol/L: 17.302

Surface and Volume Properties
Accessible surface: 655.986	Positive charged surface: 460.932	Negative charged surface: 195.053	Volume: 346.375
Hydrophobic surface: 531.247	Hydrophilic surface: 124.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.