MMsINC Database Search


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MMsINC code: MMs02388728

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

S=C(N\N=C/c1c(O)c(ncc1CO)C)N

InChI:

InChI=1/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.345 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -1.03528	SlogP: 0.02142	Reactive groups: 0

Topological Properties
Globularity: 0.121132	Sterimol/B1: 1.969	Sterimol/B2: 3.40107	Sterimol/B3: 4.46022
Sterimol/B4: 8.33019	Sterimol/L: 11.4854

Surface and Volume Properties
Accessible surface: 440.135	Positive charged surface: 279.153	Negative charged surface: 160.982	Volume: 211.25
Hydrophobic surface: 183.118	Hydrophilic surface: 257.017

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.