MMsINC Database Search


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MMsINC code: MMs02746703

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(NC(c1ccccc1)c1ccncc1)N

InChI:

InChI=1/C13H13N3S/c14-13(17)16-12(10-4-2-1-3-5-10)11-6-8-15-9-7-11/h1-9,12H,(H3,14,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4595 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.02305	SlogP: 2.0997	Reactive groups: 0

Topological Properties
Globularity: 0.358355	Sterimol/B1: 2.17673	Sterimol/B2: 3.42256	Sterimol/B3: 4.90527
Sterimol/B4: 7.95972	Sterimol/L: 11.1204

Surface and Volume Properties
Accessible surface: 454.485	Positive charged surface: 278.344	Negative charged surface: 176.141	Volume: 234.375
Hydrophobic surface: 303.675	Hydrophilic surface: 150.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.