MMsINC Database Search


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MMsINC code: MMs02109303

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

s1c(cnc1N1CCN(CC1)c1ccccc1)C=C(C#N)C#N

InChI:

InChI=1/C17H15N5S/c18-11-14(12-19)10-16-13-20-17(23-16)22-8-6-21(7-9-22)15-4-2-1-3-5-15/h1-5,10,13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.443 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -4.05088	SlogP: 2.90027	Reactive groups: 0

Topological Properties
Globularity: 0.0292429	Sterimol/B1: 3.0102	Sterimol/B2: 3.16959	Sterimol/B3: 4.10821
Sterimol/B4: 4.48438	Sterimol/L: 19.5245

Surface and Volume Properties
Accessible surface: 564.044	Positive charged surface: 343.572	Negative charged surface: 220.472	Volume: 303.125
Hydrophobic surface: 386.076	Hydrophilic surface: 177.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.