MMsINC Database Search


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MMsINC code: MMs02143946

Type: Ionized
Formula: C₁₇H₂₁N₆O+

SMILES:

O=C(Nc1n(ncc1C#N)-c1ccccc1)CN1CC[NH+](CC1)C

InChI:

InChI=1/C17H20N6O/c1-21-7-9-22(10-8-21)13-16(24)20-17-14(11-18)12-19-23(17)15-5-3-2-4-6-15/h2-6,12H,7-10,13H2,1H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.985 kcal/mol

Physical Properties
Molecular Weight: 325.396 g/mol	logS: -2.3233	SlogP: -0.487216	Reactive groups: 0

Topological Properties
Globularity: 0.102136	Sterimol/B1: 2.48321	Sterimol/B2: 4.58853	Sterimol/B3: 5.47895
Sterimol/B4: 7.55773	Sterimol/L: 14.8729

Surface and Volume Properties
Accessible surface: 596.988	Positive charged surface: 432.486	Negative charged surface: 164.502	Volume: 322.125
Hydrophobic surface: 432.235	Hydrophilic surface: 164.753

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

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Parent related molecule:

MMs02143945
MAYBRIDGE-ZINC00160078