MMsINC Database Search


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MMsINC code: MMs02599589

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)C(C)C

InChI:

InChI=1/C11H13N5S/c1-8(2)10-14-15-11(17)16(10)13-7-9-4-3-5-12-6-9/h3-8H,1-2H3,(H,15,17)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.874 kcal/mol

Physical Properties
Molecular Weight: 247.326 g/mol	logS: -2.64194	SlogP: 1.9674	Reactive groups: 0

Topological Properties
Globularity: 0.1413	Sterimol/B1: 2.36641	Sterimol/B2: 3.11685	Sterimol/B3: 4.89169
Sterimol/B4: 7.33942	Sterimol/L: 13.1024

Surface and Volume Properties
Accessible surface: 481.856	Positive charged surface: 291.828	Negative charged surface: 190.028	Volume: 235
Hydrophobic surface: 315.998	Hydrophilic surface: 165.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.