MMsINC Database Search


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MMsINC code: MMs02628704

Type: Neutral
Formula: C₁₀H₁₀N₄OS

SMILES:

s1cc(nc1NC(=O)Nc1cccnc1)C

InChI:

InChI=1/C10H10N4OS/c1-7-6-16-10(12-7)14-9(15)13-8-3-2-4-11-5-8/h2-6H,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8611 kcal/mol

Physical Properties
Molecular Weight: 234.283 g/mol	logS: -1.77867	SlogP: 2.49052	Reactive groups: 0

Topological Properties
Globularity: 0.0135482	Sterimol/B1: 2.49164	Sterimol/B2: 2.56341	Sterimol/B3: 3.57863
Sterimol/B4: 4.06997	Sterimol/L: 15.4029

Surface and Volume Properties
Accessible surface: 446.694	Positive charged surface: 289.225	Negative charged surface: 157.469	Volume: 207.625
Hydrophobic surface: 337.01	Hydrophilic surface: 109.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.