MMsINC Database Search


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MMsINC code: MMs02129035

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

s1c2c(ncnc2NCCc2ncccc2)c(c1)C

InChI:

InChI=1/C14H14N4S/c1-10-8-19-13-12(10)17-9-18-14(13)16-7-5-11-4-2-3-6-15-11/h2-4,6,8-9H,5,7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3014 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -2.74931	SlogP: 3.04929	Reactive groups: 0

Topological Properties
Globularity: 0.0256138	Sterimol/B1: 2.78116	Sterimol/B2: 3.12177	Sterimol/B3: 4.37663
Sterimol/B4: 4.59398	Sterimol/L: 16.9727

Surface and Volume Properties
Accessible surface: 512.81	Positive charged surface: 340.251	Negative charged surface: 172.559	Volume: 257.125
Hydrophobic surface: 425.923	Hydrophilic surface: 86.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.