MMsINC Database Search


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MMsINC code: MMs01754793

Type: Neutral
Formula: C₁₉H₁₅N₅S

SMILES:

S(Cc1ncccc1)c1nnc(n1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C19H15N5S/c1-2-9-17(10-3-1)24-18(15-7-6-11-20-13-15)22-23-19(24)25-14-16-8-4-5-12-21-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.903 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -5.41459	SlogP: 4.283	Reactive groups: 0

Topological Properties
Globularity: 0.0591326	Sterimol/B1: 2.53258	Sterimol/B2: 3.64665	Sterimol/B3: 3.72183
Sterimol/B4: 8.62147	Sterimol/L: 18.0091

Surface and Volume Properties
Accessible surface: 592.127	Positive charged surface: 359.588	Negative charged surface: 232.539	Volume: 327.5
Hydrophobic surface: 499.711	Hydrophilic surface: 92.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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.