MMsINC Database Search


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MMsINC code: MMs01183641

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

s1ccnc1CN(C(=O)c1cc2c(nc1)cccc2)CCN1CCNC1=O

InChI:

InChI=1/C19H19N5O2S/c25-18(15-11-14-3-1-2-4-16(14)22-12-15)24(13-17-20-6-10-27-17)9-8-23-7-5-21-19(23)26/h1-4,6,10-12H,5,7-9,13H2,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8094 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -2.53955	SlogP: 2.6253	Reactive groups: 0

Topological Properties
Globularity: 0.114061	Sterimol/B1: 3.80734	Sterimol/B2: 3.8568	Sterimol/B3: 4.44984
Sterimol/B4: 7.66105	Sterimol/L: 15.1271

Surface and Volume Properties
Accessible surface: 595.698	Positive charged surface: 385.199	Negative charged surface: 206.057	Volume: 348.375
Hydrophobic surface: 457.228	Hydrophilic surface: 138.47

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.