MMsINC Database Search


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MMsINC code: MMs02611602

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCc1ncc(nc1)C)cccc2

InChI:

InChI=1/C23H17N5O2/c1-14-9-26-17(11-25-14)12-27-23(29)19-7-6-16-10-24-13-18(22(16)28-19)21-8-15-4-2-3-5-20(15)30-21/h2-11,13H,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.377 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -4.57277	SlogP: 4.33782	Reactive groups: 0

Topological Properties
Globularity: 0.0554652	Sterimol/B1: 3.59359	Sterimol/B2: 3.62769	Sterimol/B3: 5.53205
Sterimol/B4: 6.83768	Sterimol/L: 16.1944

Surface and Volume Properties
Accessible surface: 630.562	Positive charged surface: 415.471	Negative charged surface: 203.161	Volume: 370.375
Hydrophobic surface: 521.34	Hydrophilic surface: 109.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.