MMsINC Database Search


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MMsINC code: MMs02232567

Type: Neutral
Formula: C₁₆H₁₈N₄S

SMILES:

S1c2cc(ccc2N(c2cc(N=NN(C)C)ccc12)C)C

InChI:

InChI=1/C16H18N4S/c1-11-5-7-13-16(9-11)21-15-8-6-12(17-18-19(2)3)10-14(15)20(13)4/h5-10H,1-4H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1633 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -4.05593	SlogP: 4.78782	Reactive groups: 0

Topological Properties
Globularity: 0.0224651	Sterimol/B1: 2.54066	Sterimol/B2: 3.78313	Sterimol/B3: 4.20044
Sterimol/B4: 4.89098	Sterimol/L: 17.8894

Surface and Volume Properties
Accessible surface: 555.425	Positive charged surface: 390.173	Negative charged surface: 165.252	Volume: 294.375
Hydrophobic surface: 517.812	Hydrophilic surface: 37.613

Pharmacophoric Properties
Hydrogen bond donors: 0	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.