MMsINC Database Search


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MMsINC code: MMs00072872

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C15H13N3S/c1-11-2-4-13(5-3-11)17-15-18-14(10-19-15)12-6-8-16-9-7-12/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3946 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.08753	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0148176	Sterimol/B1: 2.68285	Sterimol/B2: 2.70032	Sterimol/B3: 3.21324
Sterimol/B4: 4.6802	Sterimol/L: 16.5612

Surface and Volume Properties
Accessible surface: 501.124	Positive charged surface: 309.25	Negative charged surface: 191.874	Volume: 257.375
Hydrophobic surface: 445.818	Hydrophilic surface: 55.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.