MMsINC Database Search


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MMsINC code: MMs01825823

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O(CC)c1cc2c(nc(nc2C)NC=2NC(=O)C(CCCC)=C(O)N=2)cc1

InChI:

InChI=1/C19H23N5O3/c1-4-6-7-13-16(25)22-19(23-17(13)26)24-18-20-11(3)14-10-12(27-5-2)8-9-15(14)21-18/h8-10H,4-7H2,1-3H3,(H3,20,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.54214 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -5.89984	SlogP: 3.19442	Reactive groups: 0

Topological Properties
Globularity: 0.0249322	Sterimol/B1: 2.09441	Sterimol/B2: 3.53596	Sterimol/B3: 4.4827
Sterimol/B4: 8.16047	Sterimol/L: 19.2287

Surface and Volume Properties
Accessible surface: 654.079	Positive charged surface: 450.193	Negative charged surface: 198.802	Volume: 348
Hydrophobic surface: 418.082	Hydrophilic surface: 235.997

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.