MMsINC Database Search


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MMsINC code: MMs01333471

Type: Neutral
Formula: C₂₂H₁₇N₅O₂

SMILES:

O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H17N5O2/c1-14-20(16-9-5-6-10-18(16)25-14)19(28)12-26-13-23-21-17(22(26)29)11-24-27(21)15-7-3-2-4-8-15/h2-11,13,25H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.569 kcal/mol

Physical Properties
Molecular Weight: 383.411 g/mol	logS: -5.14945	SlogP: 3.66052	Reactive groups: 0

Topological Properties
Globularity: 0.0161106	Sterimol/B1: 2.53001	Sterimol/B2: 2.70235	Sterimol/B3: 3.58847
Sterimol/B4: 8.58174	Sterimol/L: 19.0016

Surface and Volume Properties
Accessible surface: 639.072	Positive charged surface: 356.503	Negative charged surface: 277.75	Volume: 358.875
Hydrophobic surface: 512.946	Hydrophilic surface: 126.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.