MMsINC Database Search


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MMsINC code: MMs01053201

Type: Tautomer
Formula: C₁₅H₁₃N₃S

SMILES:

S(Cc1ccc(cc1)C=C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H13N3S/c1-2-11-5-7-12(8-6-11)10-19-15-17-13-4-3-9-16-14(13)18-15/h2-9H,1,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1349 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -6.27123	SlogP: 4.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0416418	Sterimol/B1: 2.49324	Sterimol/B2: 3.6492	Sterimol/B3: 3.68983
Sterimol/B4: 4.67248	Sterimol/L: 18.4615

Surface and Volume Properties
Accessible surface: 517.828	Positive charged surface: 292.051	Negative charged surface: 225.776	Volume: 256.875
Hydrophobic surface: 364.262	Hydrophilic surface: 153.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01053200
CHEMDIV-ZINC06877705