MMsINC Database Search


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MMsINC code: MMs02310061

Type: Neutral
Formula: C₉H₁₁N₅O₂S

SMILES:

S(C)c1nc(nc2ncn(c12)C(OCC)=O)N

InChI:

InChI=1/C9H11N5O2S/c1-3-16-9(15)14-4-11-6-5(14)7(17-2)13-8(10)12-6/h4H,3H2,1-2H3,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.2957 kcal/mol

Physical Properties
Molecular Weight: 253.286 g/mol	logS: -3.81257	SlogP: 1.135	Reactive groups: 0

Topological Properties
Globularity: 0.0151664	Sterimol/B1: 2.42386	Sterimol/B2: 2.53546	Sterimol/B3: 4.79784
Sterimol/B4: 5.48742	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 457.513	Positive charged surface: 319.762	Negative charged surface: 137.751	Volume: 216.375
Hydrophobic surface: 240.001	Hydrophilic surface: 217.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.