MMsINC Database Search


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MMsINC code: MMs03952048

Type: Neutral
Formula: C₁₇H₁₄N₄S

SMILES:

s1cc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C17H14N4S/c1-12-2-4-14(5-3-12)19-17-16(13-6-9-22-11-13)20-15-10-18-7-8-21(15)17/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4693 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -4.4584	SlogP: 4.52432	Reactive groups: 0

Topological Properties
Globularity: 0.123762	Sterimol/B1: 2.68973	Sterimol/B2: 4.93455	Sterimol/B3: 6.24815
Sterimol/B4: 6.67306	Sterimol/L: 13.2669

Surface and Volume Properties
Accessible surface: 539.376	Positive charged surface: 302.937	Negative charged surface: 232.249	Volume: 291.75
Hydrophobic surface: 461.148	Hydrophilic surface: 78.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.