MMsINC Database Search


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MMsINC code: MMs02610658

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

n1c(cc(nc1-c1ccncc1)NCc1ncc(cn1)C)-c1cccnc1

InChI:

InChI=1/C20H17N7/c1-14-10-23-19(24-11-14)13-25-18-9-17(16-3-2-6-22-12-16)26-20(27-18)15-4-7-21-8-5-15/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)=77.1913 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -3.62307	SlogP: 3.57752	Reactive groups: 0

Topological Properties
Globularity: 0.0218094	Sterimol/B1: 3.6217	Sterimol/B2: 3.62266	Sterimol/B3: 7.04006
Sterimol/B4: 7.50476	Sterimol/L: 17.2498

Surface and Volume Properties
Accessible surface: 643.409	Positive charged surface: 460.832	Negative charged surface: 170.911	Volume: 343.625
Hydrophobic surface: 519.082	Hydrophilic surface: 124.327

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.