MMsINC Database Search


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MMsINC code: MMs02989330

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S=C(Nc1ccccc1C)N\N=C\c1occc1

InChI:

InChI=1/C13H13N3OS/c1-10-5-2-3-7-12(10)15-13(18)16-14-9-11-6-4-8-17-11/h2-9H,1H3,(H2,15,16,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8003 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -4.38244	SlogP: 2.90852	Reactive groups: 0

Topological Properties
Globularity: 0.0405294	Sterimol/B1: 2.15548	Sterimol/B2: 2.38843	Sterimol/B3: 4.00986
Sterimol/B4: 7.19141	Sterimol/L: 15.9639

Surface and Volume Properties
Accessible surface: 505.267	Positive charged surface: 266.57	Negative charged surface: 238.697	Volume: 246.25
Hydrophobic surface: 377.492	Hydrophilic surface: 127.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.