MMsINC Database Search


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MMsINC code: MMs03536436

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

Oc1[nH]c2c(cccc2C)c1N=N\C(=N\c1ccccc1)\c1ncccc1

InChI:

InChI=1/C21H17N5O/c1-14-8-7-11-16-18(14)24-21(27)19(16)25-26-20(17-12-5-6-13-22-17)23-15-9-3-2-4-10-15/h2-13,24,27H,1H3/b23-20-,26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.387 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -4.82212	SlogP: 5.43912	Reactive groups: 0

Topological Properties
Globularity: 0.0332703	Sterimol/B1: 3.09878	Sterimol/B2: 3.46701	Sterimol/B3: 4.79797
Sterimol/B4: 9.25016	Sterimol/L: 14.473

Surface and Volume Properties
Accessible surface: 608.426	Positive charged surface: 360.962	Negative charged surface: 241.448	Volume: 343.5
Hydrophobic surface: 544.072	Hydrophilic surface: 64.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.