MMsINC Database Search


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MMsINC code: MMs00382585

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccccc1)c1nc2cccnc2n1C

InChI:

InChI=1/C14H13N3S/c1-17-13-12(8-5-9-15-13)16-14(17)18-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2362 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.06855	SlogP: 3.8862	Reactive groups: 0

Topological Properties
Globularity: 0.0571914	Sterimol/B1: 1.969	Sterimol/B2: 3.61725	Sterimol/B3: 3.62202
Sterimol/B4: 7.15018	Sterimol/L: 16.2425

Surface and Volume Properties
Accessible surface: 490.869	Positive charged surface: 325.858	Negative charged surface: 165.011	Volume: 250.25
Hydrophobic surface: 426.511	Hydrophilic surface: 64.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.