MMsINC Database Search


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MMsINC code: MMs00580017

Type: Ionized
Formula: C₁₄H₁₈N₅OS+

SMILES:

s1ccnc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C14H17N5OS/c20-13(17-14-16-5-10-21-14)11-18-6-8-19(9-7-18)12-3-1-2-4-15-12/h1-5,10H,6-9,11H2,(H,16,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3015 kcal/mol

Physical Properties
Molecular Weight: 304.398 g/mol	logS: -1.85555	SlogP: -0.1183	Reactive groups: 0

Topological Properties
Globularity: 0.0390678	Sterimol/B1: 2.45258	Sterimol/B2: 2.494	Sterimol/B3: 4.16191
Sterimol/B4: 5.29744	Sterimol/L: 18.8051

Surface and Volume Properties
Accessible surface: 549.902	Positive charged surface: 395.699	Negative charged surface: 154.204	Volume: 285.375
Hydrophobic surface: 429.58	Hydrophilic surface: 120.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00580016
CHEMBLOCK-ZINC04784844