MMsINC Database Search


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MMsINC code: MMs03432778

Type: Neutral
Formula: C₁₀H₁₂N₄O₂S

SMILES:

S1C(CCC1n1c2NC=NC(=O)c2nc1)CO

InChI:

InChI=1/C10H12N4O2S/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3833 kcal/mol

Physical Properties
Molecular Weight: 252.298 g/mol	logS: -2.27259	SlogP: 0.9591	Reactive groups: 0

Topological Properties
Globularity: 0.0910767	Sterimol/B1: 2.45497	Sterimol/B2: 2.96675	Sterimol/B3: 3.74812
Sterimol/B4: 7.00122	Sterimol/L: 12.5101

Surface and Volume Properties
Accessible surface: 420.72	Positive charged surface: 297.088	Negative charged surface: 123.632	Volume: 215.625
Hydrophobic surface: 234.758	Hydrophilic surface: 185.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.