MMsINC Database Search


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MMsINC code: MMs00565081

Type: Tautomer
Formula: C₁₉H₂₅N₅S

SMILES:

S=C(N\N=C/1\CCCc2c\1[nH]c1c2cc(cc1)CN1CCCCC1)N

InChI:

InChI=1/C19H25N5S/c20-19(25)23-22-17-6-4-5-14-15-11-13(7-8-16(15)21-18(14)17)12-24-9-2-1-3-10-24/h7-8,11,21H,1-6,9-10,12H2,(H3,20,23,25)/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3746 kcal/mol

Physical Properties
Molecular Weight: 355.51 g/mol	logS: -4.20574	SlogP: 3.29377	Reactive groups: 0

Topological Properties
Globularity: 0.067601	Sterimol/B1: 2.75431	Sterimol/B2: 2.81609	Sterimol/B3: 4.77388
Sterimol/B4: 7.42519	Sterimol/L: 19.8821

Surface and Volume Properties
Accessible surface: 636.632	Positive charged surface: 432.096	Negative charged surface: 199.55	Volume: 349.25
Hydrophobic surface: 438.284	Hydrophilic surface: 198.348

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00565080
CHEMBLOCK-ZINC04625312