MMsINC Database Search


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MMsINC code: MMs01604378

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.037 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -6.87123	SlogP: 3.8281	Reactive groups: 0

Topological Properties
Globularity: 0.0484086	Sterimol/B1: 2.30229	Sterimol/B2: 2.41208	Sterimol/B3: 5.33447
Sterimol/B4: 10.6219	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 367.178	Negative charged surface: 285.253	Volume: 365.75
Hydrophobic surface: 523.843	Hydrophilic surface: 128.587

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.