MMsINC Database Search


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MMsINC code: MMs01890931

Type: Ionized
Formula: C₁₇H₁₉N₆O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H18N6O/c24-16-13-4-1-2-5-14(13)20-15(21-16)12-22-8-10-23(11-9-22)17-18-6-3-7-19-17/h1-7H,8-12H2,(H,20,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1494 kcal/mol

Physical Properties
Molecular Weight: 323.38 g/mol	logS: -3.44014	SlogP: -0.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0721664	Sterimol/B1: 3.12944	Sterimol/B2: 3.66437	Sterimol/B3: 3.94926
Sterimol/B4: 5.87492	Sterimol/L: 17.9632

Surface and Volume Properties
Accessible surface: 574.859	Positive charged surface: 431.341	Negative charged surface: 143.518	Volume: 310.25
Hydrophobic surface: 441.858	Hydrophilic surface: 133.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01890930
IBS-ZINC04736650