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MMsINC code: MMs03809761

Type: Neutral
Formula: C₁₀H₁₃N₅O₂S

SMILES:

S1C(CCC1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C10H13N5O2S/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2152 kcal/mol

Physical Properties
Molecular Weight: 267.313 g/mol	logS: -2.32352	SlogP: 0.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0823137	Sterimol/B1: 2.5183	Sterimol/B2: 3.30358	Sterimol/B3: 3.44388
Sterimol/B4: 7.70496	Sterimol/L: 12.3025

Surface and Volume Properties
Accessible surface: 435.769	Positive charged surface: 318.047	Negative charged surface: 117.722	Volume: 227.5
Hydrophobic surface: 214.721	Hydrophilic surface: 221.048

Pharmacophoric Properties
Hydrogen bond donors: 3	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.