MMsINC Database Search


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MMsINC code: MMs02447434

Type: Ionized
Formula: C₁₇H₂₅N₆O+

SMILES:

O(CC[NH+](CC)CC)c1ccc(N=Nc2ccc(nc2N)N)cc1

InChI:

InChI=1/C17H24N6O/c1-3-23(4-2)11-12-24-14-7-5-13(6-8-14)21-22-15-9-10-16(18)20-17(15)19/h5-10H,3-4,11-12H2,1-2H3,(H4,18,19,20)/p+1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9938 kcal/mol

Physical Properties
Molecular Weight: 329.428 g/mol	logS: -2.66212	SlogP: 1.9649	Reactive groups: 0

Topological Properties
Globularity: 0.0344586	Sterimol/B1: 2.49523	Sterimol/B2: 2.80596	Sterimol/B3: 5.14961
Sterimol/B4: 5.72279	Sterimol/L: 20.218

Surface and Volume Properties
Accessible surface: 640.478	Positive charged surface: 455.191	Negative charged surface: 185.286	Volume: 337
Hydrophobic surface: 421.873	Hydrophilic surface: 218.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02447433
NCID-ZINC05194396