MMsINC Database Search


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MMsINC code: MMs02076312

Type: Neutral
Formula: C₁₄H₁₃N₅O₂S

SMILES:

s1ccnc1NC=1NC(=O)C(=NN=1)Cc1ccc(OC)cc1

InChI:

InChI=1/C14H13N5O2S/c1-21-10-4-2-9(3-5-10)8-11-12(20)16-13(19-18-11)17-14-15-6-7-22-14/h2-7H,8H2,1H3,(H2,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.146 kcal/mol

Physical Properties
Molecular Weight: 315.357 g/mol	logS: -3.94827	SlogP: 1.64807	Reactive groups: 0

Topological Properties
Globularity: 0.0667792	Sterimol/B1: 2.92276	Sterimol/B2: 3.43242	Sterimol/B3: 4.59384
Sterimol/B4: 8.26487	Sterimol/L: 15.0271

Surface and Volume Properties
Accessible surface: 541.68	Positive charged surface: 356.178	Negative charged surface: 185.502	Volume: 273.875
Hydrophobic surface: 381.62	Hydrophilic surface: 160.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.