MMsINC Database Search


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MMsINC code: MMs02610752

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

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

InChI:

InChI=1/C20H17N7/c1-14-10-23-19(24-11-14)13-25-18-9-17(15-4-7-21-8-5-15)26-20(27-18)16-3-2-6-22-12-16/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)=72.9961 kcal/mol

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

Topological Properties
Globularity: 0.0225121	Sterimol/B1: 3.62148	Sterimol/B2: 3.62288	Sterimol/B3: 6.65467
Sterimol/B4: 7.86202	Sterimol/L: 17.0532

Surface and Volume Properties
Accessible surface: 641.751	Positive charged surface: 458.377	Negative charged surface: 171.995	Volume: 344
Hydrophobic surface: 517.079	Hydrophilic surface: 124.672

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.