MMsINC Database Search


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MMsINC code: MMs02124440

Type: Neutral
Formula: C₁₆H₁₅N₅OS

SMILES:

s1cccc1C(=O)N\N=C\c1cc(n(c1C)-c1nccnc1)C

InChI:

InChI=1/C16H15N5OS/c1-11-8-13(9-19-20-16(22)14-4-3-7-23-14)12(2)21(11)15-10-17-5-6-18-15/h3-10H,1-2H3,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.618 kcal/mol

Physical Properties
Molecular Weight: 325.396 g/mol	logS: -1.92767	SlogP: 2.70954	Reactive groups: 0

Topological Properties
Globularity: 0.0142573	Sterimol/B1: 2.46528	Sterimol/B2: 2.94974	Sterimol/B3: 3.11523
Sterimol/B4: 7.08142	Sterimol/L: 18.021

Surface and Volume Properties
Accessible surface: 576.658	Positive charged surface: 346.864	Negative charged surface: 229.795	Volume: 303.625
Hydrophobic surface: 467.571	Hydrophilic surface: 109.087

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.