MMsINC Database Search


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MMsINC code: MMs03149340

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

O(c1ccccc1)c1nc(nc(Oc2ccccc2)n1)NCc1cccnc1

InChI:

InChI=1/C21H17N5O2/c1-3-9-17(10-4-1)27-20-24-19(23-15-16-8-7-13-22-14-16)25-21(26-20)28-18-11-5-2-6-12-18/h1-14H,15H2,(H,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6526 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -6.12706	SlogP: 4.7297	Reactive groups: 0

Topological Properties
Globularity: 0.083473	Sterimol/B1: 2.30014	Sterimol/B2: 3.56502	Sterimol/B3: 3.83423
Sterimol/B4: 9.98201	Sterimol/L: 18.2445

Surface and Volume Properties
Accessible surface: 667.945	Positive charged surface: 425.475	Negative charged surface: 242.47	Volume: 352.25
Hydrophobic surface: 584.793	Hydrophilic surface: 83.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.