MMsINC Database Search


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MMsINC code: MMs01736437

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

Sc1nnc(n1\N=C\C(=C\c1ccccc1)\C)-c1ccncc1

InChI:

InChI=1/C17H15N5S/c1-13(11-14-5-3-2-4-6-14)12-19-22-16(20-21-17(22)23)15-7-9-18-10-8-15/h2-12H,1H3,(H,21,23)/b13-11-,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.474 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -5.45454	SlogP: 3.5662	Reactive groups: 0

Topological Properties
Globularity: 0.303126	Sterimol/B1: 2.37915	Sterimol/B2: 2.90359	Sterimol/B3: 7.1526
Sterimol/B4: 7.52609	Sterimol/L: 13.4652

Surface and Volume Properties
Accessible surface: 555.179	Positive charged surface: 302.015	Negative charged surface: 253.164	Volume: 305.125
Hydrophobic surface: 427.238	Hydrophilic surface: 127.941

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.