MMsINC Database Search


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MMsINC code: MMs01451828

Type: Neutral
Formula: C₁₉H₁₈N₈S

SMILES:

S(Cc1nc(nc(n1)N)Nc1ccccc1C)c1nncn1-c1ccccc1

InChI:

InChI=1/C19H18N8S/c1-13-7-5-6-10-15(13)22-18-24-16(23-17(20)25-18)11-28-19-26-21-12-27(19)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1106 kcal/mol

Physical Properties
Molecular Weight: 390.475 g/mol	logS: -6.69458	SlogP: 3.64522	Reactive groups: 0

Topological Properties
Globularity: 0.0770354	Sterimol/B1: 2.17826	Sterimol/B2: 3.30861	Sterimol/B3: 5.25201
Sterimol/B4: 7.7394	Sterimol/L: 18.7287

Surface and Volume Properties
Accessible surface: 671.089	Positive charged surface: 402.36	Negative charged surface: 268.729	Volume: 358.375
Hydrophobic surface: 460.863	Hydrophilic surface: 210.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.