MMsINC Database Search


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MMsINC code: MMs02382410

Type: Neutral
Formula: C₁₁H₁₃N₃OS

SMILES:

s1c2cc(OC)ccc2nc1\N=C\N(C)C

InChI:

InChI=1/C11H13N3OS/c1-14(2)7-12-11-13-9-5-4-8(15-3)6-10(9)16-11/h4-7H,1-3H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7169 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: -2.80926	SlogP: 2.5263	Reactive groups: 0

Topological Properties
Globularity: 0.00919109	Sterimol/B1: 2.37564	Sterimol/B2: 2.51313	Sterimol/B3: 3.31347
Sterimol/B4: 4.78808	Sterimol/L: 16.25

Surface and Volume Properties
Accessible surface: 471.541	Positive charged surface: 354.06	Negative charged surface: 117.481	Volume: 223.375
Hydrophobic surface: 413.463	Hydrophilic surface: 58.078

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.