MMsINC Database Search


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MMsINC code: MMs03204949

Type: Neutral
Formula: C₁₂H₁₃N₅S

SMILES:

S\C(=N/N=C/c1nccn1Cc1ccccc1)\N

InChI:

InChI=1/C12H13N5S/c13-12(18)16-15-8-11-14-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,13,16,18)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0223 kcal/mol

Physical Properties
Molecular Weight: 259.337 g/mol	logS: -3.11338	SlogP: 1.7762	Reactive groups: 0

Topological Properties
Globularity: 0.0772699	Sterimol/B1: 2.46231	Sterimol/B2: 2.48158	Sterimol/B3: 4.51133
Sterimol/B4: 8.20183	Sterimol/L: 14.2207

Surface and Volume Properties
Accessible surface: 498.042	Positive charged surface: 301.957	Negative charged surface: 196.085	Volume: 246.75
Hydrophobic surface: 298.958	Hydrophilic surface: 199.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.