MMsINC Database Search


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MMsINC code: MMs01730897

Type: Neutral
Formula: C₁₅H₁₅N₅S

SMILES:

S(Cc1ccc(cc1)C)c1nnc(n1N)-c1ccncc1

InChI:

InChI=1/C15H15N5S/c1-11-2-4-12(5-3-11)10-21-15-19-18-14(20(15)16)13-6-8-17-9-7-13/h2-9H,10,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6599 kcal/mol

Physical Properties
Molecular Weight: 297.386 g/mol	logS: -5.25579	SlogP: 2.92102	Reactive groups: 0

Topological Properties
Globularity: 0.0323948	Sterimol/B1: 3.27943	Sterimol/B2: 3.40146	Sterimol/B3: 3.83295
Sterimol/B4: 4.32742	Sterimol/L: 18.5104

Surface and Volume Properties
Accessible surface: 543.932	Positive charged surface: 332.219	Negative charged surface: 211.714	Volume: 281
Hydrophobic surface: 402.893	Hydrophilic surface: 141.039

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.