MMsINC Database Search


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MMsINC code: MMs00138060

Type: Neutral
Formula: C₁₆H₁₃N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C16H13N5S/c1-21-15(14-6-8-18-9-7-14)19-20-16(21)22-11-13-4-2-12(10-17)3-5-13/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3587 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -5.04688	SlogP: 3.66668	Reactive groups: 0

Topological Properties
Globularity: 0.0369929	Sterimol/B1: 2.07408	Sterimol/B2: 3.15201	Sterimol/B3: 4.13285
Sterimol/B4: 5.75807	Sterimol/L: 19.3727

Surface and Volume Properties
Accessible surface: 552.62	Positive charged surface: 338.595	Negative charged surface: 214.025	Volume: 289.125
Hydrophobic surface: 384.226	Hydrophilic surface: 168.394

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.