MMsINC Database Search


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MMsINC code: MMs00263200

Type: Neutral
Formula: C₁₁H₁₁N₅S

SMILES:

S(CC#N)c1nnc(n1CC)-c1cccnc1

InChI:

InChI=1/C11H11N5S/c1-2-16-10(9-4-3-6-13-8-9)14-15-11(16)17-7-5-12/h3-4,6,8H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4481 kcal/mol

Physical Properties
Molecular Weight: 245.31 g/mol	logS: -3.63263	SlogP: 2.24208	Reactive groups: 0

Topological Properties
Globularity: 0.0306324	Sterimol/B1: 2.18235	Sterimol/B2: 2.49204	Sterimol/B3: 3.39684
Sterimol/B4: 6.86581	Sterimol/L: 15.9575

Surface and Volume Properties
Accessible surface: 456.362	Positive charged surface: 284.052	Negative charged surface: 172.31	Volume: 225.375
Hydrophobic surface: 261.268	Hydrophilic surface: 195.094

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.