MMsINC Database Search


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MMsINC code: MMs02639793

Type: Neutral
Formula: C₁₆H₁₃N₅OS

SMILES:

s1cc(nc1Nc1cc(O)ccc1)-c1n2C=CC=Nc2nc1C

InChI:

InChI=1/C16H13N5OS/c1-10-14(21-7-3-6-17-15(21)18-10)13-9-23-16(20-13)19-11-4-2-5-12(22)8-11/h2-9,22H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5545 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -4.47021	SlogP: 3.95082	Reactive groups: 0

Topological Properties
Globularity: 0.0110343	Sterimol/B1: 2.32468	Sterimol/B2: 2.6111	Sterimol/B3: 2.92508
Sterimol/B4: 7.67694	Sterimol/L: 17.4709

Surface and Volume Properties
Accessible surface: 538.194	Positive charged surface: 307.557	Negative charged surface: 230.636	Volume: 288.5
Hydrophobic surface: 369.258	Hydrophilic surface: 168.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.