MMsINC Database Search


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MMsINC code: MMs01606269

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H17N5O2/c29-21(13-28-14-24-18-6-2-1-5-17(18)23(28)30)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)27-22/h1-12,14H,13H2,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6002 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -7.08353	SlogP: 3.9842	Reactive groups: 0

Topological Properties
Globularity: 0.0292251	Sterimol/B1: 2.29903	Sterimol/B2: 3.12968	Sterimol/B3: 4.6492
Sterimol/B4: 7.7225	Sterimol/L: 21.0737

Surface and Volume Properties
Accessible surface: 669.051	Positive charged surface: 390.601	Negative charged surface: 278.45	Volume: 367.375
Hydrophobic surface: 528.582	Hydrophilic surface: 140.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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.