MMsINC Database Search


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MMsINC code: MMs01686343

Type: Neutral
Formula: C₂₂H₁₅N₅O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H15N5O2/c28-20(25-22-23-17-12-6-7-13-18(17)24-22)19-15-10-4-5-11-16(15)21(29)27(26-19)14-8-2-1-3-9-14/h1-13H,(H2,23,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.254 kcal/mol

Physical Properties
Molecular Weight: 381.395 g/mol	logS: -6.92719	SlogP: 3.5661	Reactive groups: 0

Topological Properties
Globularity: 0.0171203	Sterimol/B1: 2.43874	Sterimol/B2: 3.06471	Sterimol/B3: 3.09676
Sterimol/B4: 10.9224	Sterimol/L: 17.073

Surface and Volume Properties
Accessible surface: 631.299	Positive charged surface: 348.649	Negative charged surface: 282.65	Volume: 348.5
Hydrophobic surface: 502.026	Hydrophilic surface: 129.273

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.