MMsINC Database Search


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MMsINC code: MMs00634027

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

S(Cc1ccncc1)c1nc2CCCc2cc1C#N

InChI:

InChI=1/C15H13N3S/c16-9-13-8-12-2-1-3-14(12)18-15(13)19-10-11-4-6-17-7-5-11/h4-8H,1-3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0383 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -2.89368	SlogP: 3.39562	Reactive groups: 0

Topological Properties
Globularity: 0.0670351	Sterimol/B1: 2.43756	Sterimol/B2: 3.72983	Sterimol/B3: 4.80266
Sterimol/B4: 6.77086	Sterimol/L: 14.6682

Surface and Volume Properties
Accessible surface: 508.04	Positive charged surface: 340.273	Negative charged surface: 167.767	Volume: 258.5
Hydrophobic surface: 380.77	Hydrophilic surface: 127.27

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.