MMsINC Database Search


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MMsINC code: MMs01041054

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O1Cc2c(n(nc2C(=O)NC2=NN(CC2)c2ccccc2)C)-c2c1cccc2

InChI:

InChI=1/C21H19N5O2/c1-25-20-15-9-5-6-10-17(15)28-13-16(20)19(24-25)21(27)22-18-11-12-26(23-18)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.273 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -4.69151	SlogP: 3.5587	Reactive groups: 0

Topological Properties
Globularity: 0.00653462	Sterimol/B1: 2.4158	Sterimol/B2: 2.5103	Sterimol/B3: 2.61902
Sterimol/B4: 8.0586	Sterimol/L: 19.5935

Surface and Volume Properties
Accessible surface: 640.628	Positive charged surface: 424.914	Negative charged surface: 215.714	Volume: 351.25
Hydrophobic surface: 528.801	Hydrophilic surface: 111.827

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.