MMsINC Database Search


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MMsINC code: MMs00174015

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

S(C)c1nnc(n1Cc1ccccc1)-c1ccncc1

InChI:

InChI=1/C15H14N4S/c1-20-15-18-17-14(13-7-9-16-10-8-13)19(15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6378 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -4.69595	SlogP: 3.3767	Reactive groups: 0

Topological Properties
Globularity: 0.167233	Sterimol/B1: 2.60835	Sterimol/B2: 3.39473	Sterimol/B3: 3.83463
Sterimol/B4: 7.91611	Sterimol/L: 13.3959

Surface and Volume Properties
Accessible surface: 496.322	Positive charged surface: 291.159	Negative charged surface: 205.163	Volume: 272.125
Hydrophobic surface: 397.479	Hydrophilic surface: 98.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.