MMsINC Database Search


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MMsINC code: MMs03169096

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S=C(NC1C2CC(C1)C=C2)Nc1ncccc1

InChI:

InChI=1/C13H15N3S/c17-13(16-12-3-1-2-6-14-12)15-11-8-9-4-5-10(11)7-9/h1-6,9-11H,7-8H2,(H2,14,15,16,17)/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4468 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -2.41795	SlogP: 2.3326	Reactive groups: 0

Topological Properties
Globularity: 0.0545468	Sterimol/B1: 3.11076	Sterimol/B2: 3.48513	Sterimol/B3: 3.65932
Sterimol/B4: 4.7203	Sterimol/L: 14.7031

Surface and Volume Properties
Accessible surface: 467.549	Positive charged surface: 312.663	Negative charged surface: 154.886	Volume: 238.25
Hydrophobic surface: 344.027	Hydrophilic surface: 123.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.