MMsINC Database Search


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MMsINC code: MMs01030348

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

s1cccc1CNC(=O)C(n1c2c(C=NN(C)C2=O)c2c1cccc2)C

InChI:

InChI=1/C19H18N4O2S/c1-12(18(24)20-10-13-6-5-9-26-13)23-16-8-4-3-7-14(16)15-11-21-22(2)19(25)17(15)23/h3-9,11-12H,10H2,1-2H3,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.729 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.19784	SlogP: 3.3616	Reactive groups: 0

Topological Properties
Globularity: 0.0652317	Sterimol/B1: 2.23515	Sterimol/B2: 5.71413	Sterimol/B3: 6.11674
Sterimol/B4: 6.23447	Sterimol/L: 16.2358

Surface and Volume Properties
Accessible surface: 613.515	Positive charged surface: 357.795	Negative charged surface: 250.123	Volume: 337.125
Hydrophobic surface: 485.499	Hydrophilic surface: 128.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.