MMsINC Database Search


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MMsINC code: MMs00921066

Type: Ionized
Formula: C₁₆H₁₈N₅O+

SMILES:

O=C1NC(=NC(=C1C#N)c1ccccc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C16H17N5O/c1-20-7-9-21(10-8-20)16-18-14(12-5-3-2-4-6-12)13(11-17)15(22)19-16/h2-6H,7-10H2,1H3,(H,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7257 kcal/mol

Physical Properties
Molecular Weight: 296.354 g/mol	logS: -2.87783	SlogP: -0.762616	Reactive groups: 0

Topological Properties
Globularity: 0.0815753	Sterimol/B1: 2.61499	Sterimol/B2: 2.73394	Sterimol/B3: 4.46031
Sterimol/B4: 7.60182	Sterimol/L: 14.6436

Surface and Volume Properties
Accessible surface: 548.659	Positive charged surface: 386.789	Negative charged surface: 161.87	Volume: 292.375
Hydrophobic surface: 350.054	Hydrophilic surface: 198.605

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

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Parent related molecule:

MMs00921065
CHEMDIV-ZINC03911939