MMsINC Database Search


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MMsINC code: MMs02033117

Type: Neutral
Formula: C₁₅H₁₂N₄S

SMILES:

S(Cc1cccnc1)c1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C15H12N4S/c1-3-12(9-16-7-1)11-20-15-6-5-14(18-19-15)13-4-2-8-17-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4567 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -3.09902	SlogP: 3.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0300991	Sterimol/B1: 2.51348	Sterimol/B2: 3.89527	Sterimol/B3: 4.72436
Sterimol/B4: 4.73863	Sterimol/L: 18.494

Surface and Volume Properties
Accessible surface: 518.326	Positive charged surface: 322.158	Negative charged surface: 191.143	Volume: 263
Hydrophobic surface: 410.673	Hydrophilic surface: 107.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.