MMsINC Database Search


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MMsINC code: MMs02502906

Type: Neutral
Formula: C₁₀H₁₀N₄S

SMILES:

s1ccc(C)c1\C=N/Nc1ncccn1

InChI:

InChI=1/C10H10N4S/c1-8-3-6-15-9(8)7-13-14-10-11-4-2-5-12-10/h2-7H,1H3,(H,11,12,14)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5529 kcal/mol

Physical Properties
Molecular Weight: 218.284 g/mol	logS: -2.47865	SlogP: 2.29252	Reactive groups: 0

Topological Properties
Globularity: 0.0136994	Sterimol/B1: 2.29958	Sterimol/B2: 2.59853	Sterimol/B3: 2.60275
Sterimol/B4: 5.95435	Sterimol/L: 13.9881

Surface and Volume Properties
Accessible surface: 427.749	Positive charged surface: 266.97	Negative charged surface: 160.779	Volume: 202.625
Hydrophobic surface: 348.101	Hydrophilic surface: 79.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.