MMsINC Database Search


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MMsINC code: MMs00503045

Type: Neutral
Formula: C₉H₇N₃S

SMILES:

s1ccnc1\N=C\c1ccncc1

InChI:

InChI=1/C9H7N3S/c1-3-10-4-2-8(1)7-12-9-11-5-6-13-9/h1-7H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.342 kcal/mol

Physical Properties
Molecular Weight: 189.242 g/mol	logS: -1.52285	SlogP: 2.2887	Reactive groups: 0

Topological Properties
Globularity: 2.39675e-07	Sterimol/B1: 2.17796	Sterimol/B2: 2.19204	Sterimol/B3: 2.51675
Sterimol/B4: 5.08365	Sterimol/L: 12.9372

Surface and Volume Properties
Accessible surface: 378.599	Positive charged surface: 243.736	Negative charged surface: 134.864	Volume: 176.875
Hydrophobic surface: 311.468	Hydrophilic surface: 67.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.