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MMsINC code: MMs01875729

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cn(nc1)C

InChI:

InChI=1/C16H18N4O/c1-20-9-10(8-18-20)15-16-12(5-6-17-15)13-7-11(21-2)3-4-14(13)19-16/h3-4,7-9,15,17,19H,5-6H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.501 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -1.87601	SlogP: 1.57357	Reactive groups: 0

Topological Properties
Globularity: 0.0456088	Sterimol/B1: 2.55825	Sterimol/B2: 3.29439	Sterimol/B3: 3.33664
Sterimol/B4: 7.70295	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 536.233	Positive charged surface: 424.102	Negative charged surface: 106.304	Volume: 280.75
Hydrophobic surface: 435.721	Hydrophilic surface: 100.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01875728
IBS-ZINC04028993