MMsINC Database Search


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MMsINC code: MMs00267441

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S(CCC#N)c1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C13H13N3S/c1-9-4-5-12-11(8-9)10(2)15-13(16-12)17-7-3-6-14/h4-5,8H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.102 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -4.80416	SlogP: 3.25242	Reactive groups: 0

Topological Properties
Globularity: 0.0174373	Sterimol/B1: 2.37739	Sterimol/B2: 2.51223	Sterimol/B3: 3.14847
Sterimol/B4: 6.85414	Sterimol/L: 14.8091

Surface and Volume Properties
Accessible surface: 485.189	Positive charged surface: 283.488	Negative charged surface: 196.391	Volume: 239.125
Hydrophobic surface: 332.634	Hydrophilic surface: 152.555

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.