MMsINC Database Search


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MMsINC code: MMs02211765

Type: Tautomer
Formula: C₁₄H₁₅N₅S

SMILES:

S(C\C(=N/NC(N)=N)\c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H15N5S/c15-14(16)19-18-12(11-6-2-1-3-7-11)10-20-13-8-4-5-9-17-13/h1-9H,10H2,(H4,15,16,19)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4698 kcal/mol

Physical Properties
Molecular Weight: 285.375 g/mol	logS: -4.08588	SlogP: 2.06107	Reactive groups: 0

Topological Properties
Globularity: 0.0236595	Sterimol/B1: 2.6178	Sterimol/B2: 2.79285	Sterimol/B3: 2.87368
Sterimol/B4: 8.74878	Sterimol/L: 14.6847

Surface and Volume Properties
Accessible surface: 531.949	Positive charged surface: 326.243	Negative charged surface: 205.706	Volume: 272.75
Hydrophobic surface: 357.971	Hydrophilic surface: 173.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02211764
NANOSIN-ZINC04750648